Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_diMethylformamide.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-60241.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= 60243. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 = 0.01013 SCF Done: E(RM06L) = -1795.28968363 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58360 -24.54584 -24.53832 -18.99394 -14.29176 Alpha occ. eigenvalues -- -14.23030 -14.20007 -14.19677 -14.19537 -10.16419 Alpha occ. eigenvalues -- -10.16127 -10.15236 -10.13817 -10.13722 -10.12225 Alpha occ. eigenvalues -- -10.12043 -10.11397 -10.11324 -10.11255 -10.10338 Alpha occ. eigenvalues -- -10.09902 -10.09636 -10.09210 -10.09134 -10.08562 Alpha occ. eigenvalues -- -10.08481 -10.08366 -10.08227 -10.08056 -10.07704 Alpha occ. eigenvalues -- -10.05906 -7.93756 -5.84895 -5.84491 -5.84103 Alpha occ. eigenvalues -- -1.21611 -1.21365 -1.05748 -1.01475 -0.94194 Alpha occ. eigenvalues -- -0.88651 -0.87274 -0.84544 -0.84343 -0.82143 Alpha occ. eigenvalues -- -0.79429 -0.77562 -0.76733 -0.74072 -0.73340 Alpha occ. eigenvalues -- -0.73234 -0.71182 -0.69654 -0.64137 -0.62738 Alpha occ. eigenvalues -- -0.60661 -0.60335 -0.60033 -0.59337 -0.57609 Alpha occ. eigenvalues -- -0.56635 -0.55518 -0.53043 -0.52596 -0.51166 Alpha occ. eigenvalues -- -0.50942 -0.50461 -0.48510 -0.48234 -0.46539 Alpha occ. eigenvalues -- -0.46259 -0.44846 -0.44319 -0.43859 -0.43205 Alpha occ. eigenvalues -- -0.42651 -0.42293 -0.41754 -0.41142 -0.40837 Alpha occ. eigenvalues -- -0.40351 -0.40120 -0.39959 -0.39544 -0.39045 Alpha occ. eigenvalues -- -0.38092 -0.37507 -0.37256 -0.36091 -0.35625 Alpha occ. eigenvalues -- -0.34642 -0.34252 -0.33936 -0.33408 -0.33320 Alpha occ. eigenvalues -- -0.33040 -0.32795 -0.32762 -0.32606 -0.31803 Alpha occ. eigenvalues -- -0.30756 -0.29976 -0.28214 -0.27904 -0.26365 Alpha occ. eigenvalues -- -0.26237 -0.26067 -0.25400 -0.25183 -0.24633 Alpha occ. eigenvalues -- -0.24254 -0.22888 -0.21187 Alpha virt. eigenvalues -- -0.08861 -0.05724 -0.04217 -0.04094 -0.03475 Alpha virt. eigenvalues -- -0.03027 -0.01061 0.00145 0.00610 0.01064 Alpha virt. eigenvalues -- 0.05913 0.06818 0.07645 0.08114 0.09026 Alpha virt. eigenvalues -- 0.10345 0.10879 0.10917 0.11562 0.11879 Alpha virt. eigenvalues -- 0.12674 0.12828 0.13520 0.13842 0.14623 Alpha virt. eigenvalues -- 0.14848 0.15121 0.15375 0.15680 0.16554 Alpha virt. eigenvalues -- 0.17068 0.17459 0.18121 0.18694 0.19320 Alpha virt. eigenvalues -- 0.19797 0.20034 0.20263 0.21121 0.22102 Alpha virt. eigenvalues -- 0.22930 0.23286 0.23977 0.24890 0.25295 Alpha virt. eigenvalues -- 0.27300 0.28487 0.28836 0.29458 0.30658 Alpha virt. eigenvalues -- 0.31594 0.31922 0.32466 0.33837 0.34919 Alpha virt. eigenvalues -- 0.36363 0.37267 0.37727 0.38438 0.39030 Alpha virt. eigenvalues -- 0.40623 0.41825 0.42952 0.44056 0.46720 Alpha virt. eigenvalues -- 0.47437 0.48680 0.49190 0.49799 0.50371 Alpha virt. eigenvalues -- 0.50555 0.50972 0.51198 0.52039 0.52761 Alpha virt. eigenvalues -- 0.52910 0.53548 0.54186 0.54446 0.55069 Alpha virt. eigenvalues -- 0.55356 0.55988 0.56578 0.57126 0.57255 Alpha virt. eigenvalues -- 0.57345 0.57702 0.57932 0.58455 0.58924 Alpha virt. eigenvalues -- 0.59469 0.59893 0.60655 0.60727 0.61724 Alpha virt. eigenvalues -- 0.62203 0.63000 0.63359 0.63878 0.64227 Alpha virt. eigenvalues -- 0.64342 0.64415 0.64922 0.65520 0.66336 Alpha virt. eigenvalues -- 0.67360 0.68654 0.69720 0.70313 0.71414 Alpha virt. eigenvalues -- 0.71634 0.71885 0.72925 0.73245 0.73574 Alpha virt. eigenvalues -- 0.74971 0.75677 0.76390 0.76752 0.76987 Alpha virt. eigenvalues -- 0.77122 0.77414 0.78701 0.79040 0.79491 Alpha virt. eigenvalues -- 0.80305 0.80466 0.80700 0.81092 0.81424 Alpha virt. eigenvalues -- 0.82160 0.82286 0.83003 0.83886 0.84544 Alpha virt. eigenvalues -- 0.84739 0.85317 0.85851 0.86122 0.86585 Alpha virt. eigenvalues -- 0.86638 0.87698 0.88020 0.88390 0.89171 Alpha virt. eigenvalues -- 0.90265 0.91804 0.91982 0.93137 0.93565 Alpha virt. eigenvalues -- 0.93970 0.95508 0.95757 0.95920 0.97621 Alpha virt. eigenvalues -- 0.98145 0.99309 0.99961 1.00781 1.01497 Alpha virt. eigenvalues -- 1.02662 1.03149 1.04776 1.06250 1.08297 Alpha virt. eigenvalues -- 1.08736 1.10511 1.10763 1.11958 1.12842 Alpha virt. eigenvalues -- 1.14088 1.14666 1.15725 1.16285 1.17019 Alpha virt. eigenvalues -- 1.17552 1.18436 1.19382 1.20010 1.20780 Alpha virt. eigenvalues -- 1.21358 1.22300 1.23030 1.23763 1.25272 Alpha virt. eigenvalues -- 1.26345 1.27011 1.28195 1.28829 1.30249 Alpha virt. eigenvalues -- 1.30567 1.30924 1.31495 1.32724 1.33236 Alpha virt. eigenvalues -- 1.33497 1.33897 1.34512 1.35436 1.35991 Alpha virt. eigenvalues -- 1.36416 1.36774 1.37397 1.38533 1.39729 Alpha virt. eigenvalues -- 1.40798 1.41304 1.41862 1.43020 1.44426 Alpha virt. eigenvalues -- 1.44887 1.45917 1.47532 1.48169 1.48555 Alpha virt. eigenvalues -- 1.49986 1.51235 1.51844 1.52968 1.54002 Alpha virt. eigenvalues -- 1.57203 1.58207 1.59235 1.60518 1.61731 Alpha virt. eigenvalues -- 1.63093 1.63932 1.65051 1.67802 1.69146 Alpha virt. eigenvalues -- 1.70788 1.72012 1.72893 1.73463 1.74368 Alpha virt. eigenvalues -- 1.74784 1.75233 1.75535 1.77047 1.78281 Alpha virt. eigenvalues -- 1.78635 1.78830 1.79116 1.79948 1.80933 Alpha virt. eigenvalues -- 1.81070 1.81345 1.83096 1.84117 1.84479 Alpha virt. eigenvalues -- 1.85585 1.86013 1.86415 1.87613 1.88532 Alpha virt. eigenvalues -- 1.89700 1.90180 1.90740 1.91394 1.91881 Alpha virt. eigenvalues -- 1.91934 1.92241 1.92833 1.93285 1.94925 Alpha virt. eigenvalues -- 1.95204 1.96265 1.96960 1.97073 1.97833 Alpha virt. eigenvalues -- 1.98973 1.99963 2.01336 2.02472 2.03494 Alpha virt. eigenvalues -- 2.04261 2.04395 2.05014 2.05224 2.06634 Alpha virt. eigenvalues -- 2.08140 2.08165 2.08918 2.09487 2.10441 Alpha virt. eigenvalues -- 2.11064 2.11471 2.13398 2.13891 2.14690 Alpha virt. eigenvalues -- 2.17883 2.18837 2.20663 2.21419 2.22578 Alpha virt. eigenvalues -- 2.23882 2.24188 2.24764 2.25816 2.26364 Alpha virt. eigenvalues -- 2.26904 2.27245 2.28000 2.29042 2.30385 Alpha virt. eigenvalues -- 2.30577 2.31165 2.31800 2.32942 2.33204 Alpha virt. eigenvalues -- 2.35226 2.35836 2.36605 2.37879 2.38530 Alpha virt. eigenvalues -- 2.39772 2.40343 2.41357 2.41756 2.42474 Alpha virt. eigenvalues -- 2.43157 2.45505 2.46693 2.47266 2.48273 Alpha virt. eigenvalues -- 2.49026 2.49382 2.49538 2.50509 2.51398 Alpha virt. eigenvalues -- 2.52297 2.53877 2.55241 2.55840 2.57363 Alpha virt. eigenvalues -- 2.57921 2.58222 2.59608 2.60123 2.60331 Alpha virt. eigenvalues -- 2.61163 2.61852 2.62134 2.62625 2.63148 Alpha virt. eigenvalues -- 2.63804 2.66110 2.66519 2.67685 2.68228 Alpha virt. eigenvalues -- 2.69984 2.71058 2.71258 2.72086 2.72789 Alpha virt. eigenvalues -- 2.74673 2.76005 2.77840 2.78576 2.79038 Alpha virt. eigenvalues -- 2.81054 2.81964 2.82242 2.83114 2.85170 Alpha virt. eigenvalues -- 2.85961 2.86216 2.87343 2.89941 2.92963 Alpha virt. eigenvalues -- 2.93311 2.95355 2.96175 2.97247 2.98271 Alpha virt. eigenvalues -- 3.00998 3.02083 3.05747 3.08718 3.09743 Alpha virt. eigenvalues -- 3.10932 3.11603 3.13391 3.15201 3.17128 Alpha virt. eigenvalues -- 3.17790 3.22923 3.23478 3.25136 3.25558 Alpha virt. eigenvalues -- 3.30807 3.31230 3.32410 3.35849 3.37090 Alpha virt. eigenvalues -- 3.40983 3.42299 3.44295 3.46854 3.47722 Alpha virt. eigenvalues -- 3.50786 3.51271 3.51824 3.52900 3.55001 Alpha virt. eigenvalues -- 3.57699 3.59159 3.62582 3.80812 3.86391 Alpha virt. eigenvalues -- 3.89755 4.03596 4.11522 4.14237 4.16300 Alpha virt. eigenvalues -- 4.17116 4.17705 4.22009 4.23075 4.23309 Alpha virt. eigenvalues -- 4.25124 4.27036 4.31384 4.36430 4.41123 Alpha virt. eigenvalues -- 4.43784 4.45024 4.49845 4.51348 4.52298 Alpha virt. eigenvalues -- 4.52832 4.57218 4.60834 4.68784 4.72985 Alpha virt. eigenvalues -- 4.73027 4.85198 4.95683 5.00410 5.36164 Alpha virt. eigenvalues -- 5.74679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.390168 -0.000057 -0.000000 0.000056 0.000078 -0.080552 2 F -0.000057 9.162786 -0.000001 0.000015 -0.001310 -0.000000 3 F -0.000000 -0.000001 9.135410 0.000000 -0.000000 -0.000000 4 O 0.000056 0.000015 0.000000 8.275636 -0.003617 0.002375 5 N 0.000078 -0.001310 -0.000000 -0.003617 6.765839 0.000006 6 N -0.080552 -0.000000 -0.000000 0.002375 0.000006 6.927625 7 N -0.000003 -0.000005 0.000000 -0.011788 0.253096 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.082156 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002932 -0.000613 0.000000 0.208802 -0.040603 -0.002711 11 C -0.064412 -0.004481 -0.000000 -0.065453 0.003447 -0.062293 12 C 0.002625 -0.000002 -0.000000 -0.044930 0.230286 -0.002140 13 C -0.000266 -0.053063 0.000065 -0.052845 -0.011579 -0.000006 14 C 0.004046 0.000079 -0.000000 -0.002494 -0.000083 -0.004800 15 C 0.271511 -0.000036 0.000000 -0.000505 0.000419 0.436429 16 C -0.000034 0.241047 0.002946 0.002605 0.000703 -0.000001 17 C 0.000003 0.003022 0.003027 -0.006115 0.000485 0.000002 18 C -0.088339 -0.000000 -0.000000 0.000251 -0.000004 0.422183 19 C -0.000001 -0.034709 -0.032383 -0.000065 -0.000009 0.000000 20 C -0.000000 -0.000028 -0.036837 0.000834 0.000005 0.000000 21 C 0.000001 0.000542 0.000000 -0.000170 0.374777 -0.000000 22 C 0.310434 0.000000 0.000000 -0.000010 -0.000001 -0.115034 23 C -0.000000 0.002391 0.257627 -0.000011 0.000023 0.000000 24 C 0.002555 0.000000 -0.000000 0.000009 -0.000000 -0.062675 25 C 0.000000 -0.000001 0.000000 0.000230 -0.113879 -0.000000 26 C 0.000239 0.000000 0.000000 0.000000 0.000000 0.004402 27 C 0.000112 -0.000000 0.000000 -0.000033 0.000000 -0.008320 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000122 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000676 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003920 0.010110 0.000000 0.003107 -0.000025 0.003291 33 H -0.003696 0.000191 0.000000 -0.000470 -0.035641 0.000935 34 H -0.000191 0.008095 0.000000 0.003525 -0.032052 0.000137 35 H 0.000166 -0.000002 -0.000000 0.006160 -0.000002 0.005993 36 H -0.000143 0.000008 0.000000 -0.000324 -0.000001 0.000234 37 H 0.000494 0.000000 0.000000 0.000174 0.000001 0.000049 38 H 0.000007 0.000002 0.000000 0.284314 -0.006341 -0.000026 39 H 0.000000 -0.000022 -0.000024 0.018013 0.000034 -0.000000 40 H 0.000000 -0.000696 -0.001440 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000835 0.000004 -0.000001 0.000000 42 H 0.000000 0.001631 -0.000000 0.000001 -0.041529 0.000000 43 H -0.029706 0.000000 -0.000000 -0.000000 0.000000 0.003638 44 H -0.000000 -0.000000 0.000000 0.000003 0.004613 0.000000 45 H -0.000027 0.000000 0.000000 0.000000 -0.000000 -0.000012 46 H 0.000092 -0.000000 -0.000000 0.000137 -0.000000 0.015238 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.002932 -0.064412 0.002625 2 F -0.000005 0.000018 0.000000 -0.000613 -0.004481 -0.000002 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011788 -0.000011 -0.000000 0.208802 -0.065453 -0.044930 5 N 0.253096 -0.082156 0.000000 -0.040603 0.003447 0.230286 6 N 0.000002 0.000000 -0.000000 -0.002711 -0.062293 -0.002140 7 N 6.873561 -0.065154 0.000000 -0.000815 0.000044 -0.053717 8 N -0.065154 6.779841 0.000000 -0.000116 0.000000 0.005448 9 N 0.000000 0.000000 6.741566 -0.000000 0.000000 0.000000 10 C -0.000815 -0.000116 -0.000000 4.896120 0.345540 0.328183 11 C 0.000044 0.000000 0.000000 0.345540 5.112797 -0.051720 12 C -0.053717 0.005448 0.000000 0.328183 -0.051720 5.044007 13 C -0.000701 -0.000620 0.000000 0.298214 -0.065193 -0.069468 14 C -0.000001 -0.000000 -0.000000 -0.047158 0.345122 0.004987 15 C -0.000016 -0.000000 0.000000 -0.042503 0.333766 -0.005692 16 C 0.000036 -0.000217 0.000000 -0.049230 0.000263 -0.004099 17 C 0.000446 -0.000113 -0.000000 -0.042907 -0.002953 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000174 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000093 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.459494 -0.000000 0.000405 -0.000007 0.000001 0.000000 44 H -0.000000 0.486733 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000405 -0.000000 0.533448 -0.000147 -0.003768 0.000017 46 H -0.000007 -0.000000 -0.000147 0.514859 0.000016 -0.003639 47 H 0.000001 -0.000000 -0.003768 0.000016 0.503344 -0.000142 48 H 0.000000 0.000000 0.000017 -0.003639 -0.000142 0.505510 Mulliken charges: 1 1 S 0.291669 2 F -0.334911 3 F -0.327557 4 O -0.617410 5 N -0.264974 6 N -0.484516 7 N -0.338894 8 N -0.518788 9 N -0.533844 10 C 0.294139 11 C -0.121855 12 C -0.109906 13 C -0.021274 14 C -0.378158 15 C 0.060880 16 C 0.383210 17 C -0.154993 18 C 0.289929 19 C -0.285089 20 C -0.220318 21 C 0.252130 22 C -0.408008 23 C 0.424148 24 C 0.066712 25 C 0.205642 26 C -0.164884 27 C -0.154525 28 C -0.139383 29 C -0.133949 30 C 0.056787 31 C 0.271977 32 H 0.143267 33 H 0.181640 34 H 0.170438 35 H 0.154548 36 H 0.132461 37 H 0.143523 38 H 0.359811 39 H 0.163888 40 H 0.197539 41 H 0.178614 42 H 0.206648 43 H 0.208162 44 H 0.182590 45 H 0.158153 46 H 0.169234 47 H 0.183612 48 H 0.181884 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.291669 2 F -0.334911 3 F -0.327557 4 O -0.257599 5 N -0.264974 6 N -0.484516 7 N -0.338894 8 N -0.518788 9 N -0.533844 10 C 0.294139 11 C 0.021412 12 C 0.242172 13 C -0.021274 14 C 0.052374 15 C 0.060880 16 C 0.383210 17 C 0.008895 18 C 0.289929 19 C -0.087549 20 C -0.041704 21 C 0.458778 22 C -0.199846 23 C 0.424148 24 C 0.066712 25 C 0.388232 26 C -0.006730 27 C 0.014709 28 C 0.044228 29 C 0.047935 30 C 0.056787 31 C 0.271977 Electronic spatial extent (au): = 17466.5580 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4256 Y= -3.0212 Z= 5.2625 Tot= 8.1399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -257.6808 YY= -188.6169 ZZ= -166.5318 XY= -1.1796 XZ= 27.7948 YZ= -5.0225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4043 YY= 15.6596 ZZ= 37.7447 XY= -1.1796 XZ= 27.7948 YZ= -5.0225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -669.2523 YYY= 21.1445 ZZZ= -37.2839 XYY= 10.5946 XXY= -119.3197 XXZ= 231.9247 XZZ= -28.2247 YZZ= 13.9771 YYZ= -37.6528 XYZ= 29.3865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26672.9308 YYYY= -2592.4672 ZZZZ= -1990.0316 XXXY= -215.1852 XXXZ= 1911.1612 YYYX= 499.3444 YYYZ= -15.4198 ZZZX= 105.7164 ZZZY= 75.4591 XXYY= -3827.3151 XXZZ= -3495.6034 YYZZ= -786.0601 XXYZ= 37.0184 YYXZ= 72.8771 ZZXY= 38.0174 N-N= 3.104925864908D+03 E-N=-1.041215633954D+04 KE= 1.783702920463D+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 0.001260994 0.000426934 -0.001360682 2 9 -0.000324669 0.000095663 -0.001598123 3 9 -0.002357646 -0.000267471 -0.000664973 4 8 0.001257656 0.001426418 -0.001641571 5 7 -0.001957717 0.000621618 0.000740425 6 7 0.000754288 0.000443973 -0.002093642 7 7 -0.001108227 0.001228144 0.000479827 8 7 -0.000461233 0.001097828 -0.000967483 9 7 0.001342409 0.000349768 -0.000636506 10 6 -0.001314554 -0.000967683 0.002006771 11 6 -0.000496370 -0.000096798 0.000614520 12 6 0.000360968 -0.001226318 0.000922923 13 6 0.000274457 0.000178850 -0.000511070 14 6 -0.000255324 -0.000085935 0.000420189 15 6 -0.001689457 -0.000558232 0.002417450 16 6 0.000355954 -0.000389940 0.001886745 17 6 0.000548559 -0.000002593 0.000226353 18 6 0.000352674 0.000009892 0.000804978 19 6 -0.000808577 -0.000032798 -0.000045683 20 6 -0.000973042 0.000111477 -0.000859851 21 6 0.002020200 -0.004107390 0.002523026 22 6 -0.000093510 -0.000272076 0.000200217 23 6 0.003531628 0.000306329 0.001150189 24 6 -0.000701330 -0.000116162 0.000262916 25 6 0.001163023 0.001619283 -0.002873884 26 6 0.000527512 -0.000186199 0.001346564 27 6 0.000531086 0.000160266 -0.000216279 28 6 0.001150275 0.000039407 0.001002538 29 6 -0.000236612 0.000332457 -0.002238131 30 6 0.000034722 0.000000709 0.000047401 31 6 -0.002633279 -0.000657138 0.001064961 32 1 0.000419496 0.000005294 -0.000561827 33 1 -0.000400760 0.000313505 0.000376598 34 1 0.000273346 0.000333387 -0.000379302 35 1 -0.000031931 -0.000349026 -0.000391293 36 1 0.000129704 -0.000057589 -0.000032063 37 1 -0.000157184 0.000095031 0.000025594 38 1 -0.000565318 -0.000238480 -0.000462361 39 1 -0.000578354 0.000155421 -0.000326010 40 1 0.000143912 -0.000036891 0.000176802 41 1 0.000297395 0.000051348 -0.000174444 42 1 0.000329581 0.000104386 -0.000076769 43 1 -0.000138468 -0.000027423 0.000180944 44 1 0.000082285 0.000064966 -0.000225438 45 1 0.000285667 0.000178318 -0.000470909 46 1 0.000757592 0.000160513 -0.000484810 47 1 -0.000469951 -0.000150366 0.000375174 48 1 -0.000431873 -0.000084676 0.000039999 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107390 RMS 0.000987423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003459535 RMS 0.000608566 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00374 0.00439 0.00760 Eigenvalues --- 0.01067 0.01243 0.01259 0.01405 0.01580 Eigenvalues --- 0.01671 0.01703 0.01758 0.01758 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02130 Eigenvalues --- 0.02147 0.02160 0.02172 0.02173 0.02178 Eigenvalues --- 0.02200 0.02209 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02255 0.02260 0.02273 0.02339 Eigenvalues --- 0.02449 0.02489 0.02525 0.03883 0.04391 Eigenvalues --- 0.04835 0.04944 0.05406 0.05641 0.05720 Eigenvalues --- 0.05786 0.06297 0.06934 0.09283 0.12665 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16540 Eigenvalues --- 0.16801 0.17004 0.18231 0.21983 0.22000 Eigenvalues --- 0.22377 0.22962 0.23128 0.23505 0.23677 Eigenvalues --- 0.23901 0.24000 0.24617 0.24643 0.24998 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26888 0.28017 0.29123 Eigenvalues --- 0.29456 0.29915 0.32334 0.33618 0.34018 Eigenvalues --- 0.34323 0.34448 0.34547 0.34665 0.34735 Eigenvalues --- 0.35236 0.35366 0.35382 0.35397 0.35417 Eigenvalues --- 0.35545 0.35661 0.35777 0.35888 0.35898 Eigenvalues --- 0.36474 0.38614 0.41400 0.41716 0.42229 Eigenvalues --- 0.42859 0.43076 0.44250 0.45040 0.45121 Eigenvalues --- 0.46640 0.46681 0.46933 0.47058 0.47178 Eigenvalues --- 0.47585 0.48009 0.48347 0.48660 0.50526 Eigenvalues --- 0.52566 0.53022 0.54256 0.57083 0.57313 Eigenvalues --- 0.60452 0.64741 1.22237 RFO step: Lambda=-5.17511480D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06725731 RMS(Int)= 0.00102552 Iteration 2 RMS(Cart)= 0.00196979 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00095 0.00000 -0.00316 -0.00316 3.32176 R2 3.23696 -0.00108 0.00000 -0.00358 -0.00358 3.23338 R3 2.56933 -0.00162 0.00000 -0.00305 -0.00305 2.56628 R4 2.53326 0.00246 0.00000 0.00431 0.00431 2.53757 R5 2.66157 0.00243 0.00000 0.00549 0.00549 2.66706 R6 1.84062 -0.00007 0.00000 -0.00014 -0.00014 1.84047 R7 2.57044 0.00163 0.00000 0.00273 0.00273 2.57317 R8 2.73482 0.00054 0.00000 0.00140 0.00140 2.73622 R9 2.54752 -0.00207 0.00000 -0.00386 -0.00386 2.54365 R10 2.45366 0.00240 0.00000 0.00376 0.00377 2.45743 R11 2.60112 0.00156 0.00000 0.00332 0.00332 2.60443 R12 2.51063 -0.00092 0.00000 -0.00157 -0.00157 2.50906 R13 2.49812 0.00346 0.00000 0.00584 0.00584 2.50396 R14 2.55908 0.00144 0.00000 0.00295 0.00295 2.56203 R15 2.20861 0.00153 0.00000 0.00125 0.00125 2.20986 R16 2.94636 0.00056 0.00000 0.00207 0.00207 2.94843 R17 2.92101 0.00044 0.00000 0.00157 0.00157 2.92258 R18 2.89062 0.00004 0.00000 0.00013 0.00013 2.89076 R19 2.88133 0.00019 0.00000 0.00063 0.00063 2.88196 R20 2.83537 0.00065 0.00000 0.00200 0.00200 2.83737 R21 2.07301 -0.00063 0.00000 -0.00186 -0.00186 2.07114 R22 2.06789 -0.00027 0.00000 -0.00078 -0.00078 2.06711 R23 2.06222 -0.00054 0.00000 -0.00157 -0.00157 2.06065 R24 2.63472 0.00030 0.00000 0.00065 0.00065 2.63537 R25 2.63883 0.00055 0.00000 0.00122 0.00122 2.64005 R26 2.06107 0.00010 0.00000 0.00029 0.00029 2.06136 R27 2.06581 -0.00010 0.00000 -0.00028 -0.00028 2.06553 R28 2.06417 -0.00013 0.00000 -0.00039 -0.00039 2.06378 R29 2.61679 0.00007 0.00000 0.00011 0.00011 2.61691 R30 2.62763 0.00018 0.00000 0.00041 0.00041 2.62804 R31 2.05035 -0.00012 0.00000 -0.00034 -0.00034 2.05001 R32 2.60143 -0.00014 0.00000 -0.00043 -0.00043 2.60100 R33 2.76647 0.00011 0.00000 0.00030 0.00030 2.76677 R34 2.62262 -0.00003 0.00000 -0.00010 -0.00010 2.62252 R35 2.04614 0.00004 0.00000 0.00012 0.00012 2.04626 R36 2.62102 0.00008 0.00000 0.00017 0.00017 2.62118 R37 2.04798 0.00007 0.00000 0.00021 0.00021 2.04819 R38 2.04432 -0.00023 0.00000 -0.00064 -0.00064 2.04368 R39 2.04242 0.00006 0.00000 0.00016 0.00016 2.04257 R40 2.65166 0.00103 0.00000 0.00227 0.00227 2.65393 R41 2.65154 0.00136 0.00000 0.00300 0.00300 2.65454 R42 2.04258 0.00020 0.00000 0.00054 0.00054 2.04312 R43 2.61468 -0.00043 0.00000 -0.00087 -0.00087 2.61381 R44 2.05293 -0.00051 0.00000 -0.00145 -0.00145 2.05148 R45 2.61685 -0.00057 0.00000 -0.00119 -0.00119 2.61566 R46 2.05003 -0.00036 0.00000 -0.00102 -0.00102 2.04901 R47 2.65306 0.00103 0.00000 0.00229 0.00229 2.65535 R48 2.05059 -0.00018 0.00000 -0.00050 -0.00050 2.05009 R49 2.65105 0.00069 0.00000 0.00153 0.00153 2.65258 R50 2.05085 -0.00008 0.00000 -0.00024 -0.00024 2.05061 R51 2.69286 -0.00139 0.00000 -0.00332 -0.00332 2.68954 A1 1.55446 0.00101 0.00000 0.00295 0.00296 1.55742 A2 1.86644 0.00003 0.00000 0.00017 0.00017 1.86661 A3 2.08936 0.00008 0.00000 0.00097 0.00097 2.09033 A4 1.91009 0.00050 0.00000 0.00165 0.00164 1.91173 A5 2.27120 -0.00057 0.00000 -0.00162 -0.00162 2.26959 A6 1.95438 -0.00086 0.00000 -0.00208 -0.00207 1.95230 A7 1.77775 0.00154 0.00000 0.00520 0.00520 1.78296 A8 1.78303 0.00122 0.00000 0.00686 0.00685 1.78989 A9 1.86407 0.00056 0.00000 0.00550 0.00550 1.86957 A10 1.89874 0.00010 0.00000 0.00160 0.00159 1.90033 A11 1.93457 -0.00050 0.00000 -0.00441 -0.00440 1.93017 A12 1.92265 -0.00041 0.00000 -0.00149 -0.00149 1.92116 A13 1.91144 -0.00002 0.00000 -0.00097 -0.00097 1.91047 A14 1.93125 0.00028 0.00000 -0.00007 -0.00007 1.93117 A15 1.93435 0.00029 0.00000 0.00367 0.00365 1.93800 A16 1.95511 0.00012 0.00000 0.00415 0.00412 1.95923 A17 1.85004 -0.00009 0.00000 -0.00221 -0.00220 1.84784 A18 1.92763 0.00000 0.00000 0.00255 0.00252 1.93015 A19 1.91384 -0.00037 0.00000 -0.00730 -0.00730 1.90654 A20 1.88025 0.00002 0.00000 -0.00155 -0.00154 1.87871 A21 1.93493 -0.00021 0.00000 -0.00080 -0.00080 1.93413 A22 1.90249 -0.00038 0.00000 -0.00423 -0.00423 1.89827 A23 1.87705 0.00017 0.00000 0.00087 0.00087 1.87792 A24 1.89147 0.00056 0.00000 0.00456 0.00456 1.89602 A25 1.95675 0.00003 0.00000 0.00101 0.00101 1.95776 A26 1.90036 -0.00019 0.00000 -0.00167 -0.00168 1.89868 A27 2.14449 -0.00052 0.00000 -0.00214 -0.00214 2.14235 A28 2.10963 0.00046 0.00000 0.00175 0.00175 2.11138 A29 2.02905 0.00006 0.00000 0.00039 0.00039 2.02944 A30 1.91858 0.00078 0.00000 0.00562 0.00561 1.92420 A31 1.93313 0.00002 0.00000 -0.00022 -0.00023 1.93291 A32 1.92900 -0.00023 0.00000 -0.00181 -0.00182 1.92719 A33 1.89695 -0.00033 0.00000 -0.00132 -0.00133 1.89562 A34 1.89319 -0.00021 0.00000 -0.00060 -0.00059 1.89260 A35 1.89210 -0.00005 0.00000 -0.00177 -0.00177 1.89033 A36 1.98677 -0.00040 0.00000 -0.00095 -0.00095 1.98582 A37 2.11238 -0.00011 0.00000 -0.00074 -0.00075 2.11163 A38 2.18395 0.00052 0.00000 0.00179 0.00177 2.18573 A39 2.07782 -0.00013 0.00000 -0.00052 -0.00052 2.07730 A40 2.04442 0.00016 0.00000 0.00062 0.00061 2.04504 A41 2.16089 -0.00003 0.00000 -0.00006 -0.00006 2.16082 A42 2.13331 0.00001 0.00000 0.00025 0.00024 2.13355 A43 2.05037 0.00065 0.00000 0.00400 0.00399 2.05436 A44 2.09949 -0.00066 0.00000 -0.00421 -0.00421 2.09527 A45 1.99978 0.00024 0.00000 0.00106 0.00105 2.00084 A46 2.07754 0.00122 0.00000 0.00483 0.00483 2.08237 A47 2.20586 -0.00146 0.00000 -0.00588 -0.00588 2.19997 A48 2.04720 -0.00029 0.00000 -0.00138 -0.00138 2.04582 A49 2.11374 -0.00009 0.00000 -0.00076 -0.00076 2.11298 A50 2.12225 0.00038 0.00000 0.00214 0.00214 2.12439 A51 2.06881 -0.00046 0.00000 -0.00200 -0.00200 2.06682 A52 2.12407 -0.00011 0.00000 -0.00114 -0.00114 2.12293 A53 2.09030 0.00058 0.00000 0.00314 0.00314 2.09344 A54 1.93424 -0.00130 0.00000 -0.00538 -0.00539 1.92885 A55 2.13482 0.00046 0.00000 0.00150 0.00151 2.13633 A56 2.21410 0.00084 0.00000 0.00387 0.00387 2.21798 A57 1.92935 0.00000 0.00000 -0.00097 -0.00097 1.92837 A58 2.10619 -0.00023 0.00000 -0.00092 -0.00092 2.10528 A59 2.24762 0.00022 0.00000 0.00189 0.00190 2.24951 A60 2.06979 -0.00023 0.00000 -0.00089 -0.00090 2.06889 A61 2.08630 -0.00048 0.00000 -0.00191 -0.00191 2.08439 A62 2.12710 0.00071 0.00000 0.00280 0.00280 2.12991 A63 2.12517 -0.00121 0.00000 -0.00488 -0.00488 2.12029 A64 2.08778 0.00111 0.00000 0.00438 0.00438 2.09216 A65 2.07024 0.00010 0.00000 0.00050 0.00050 2.07073 A66 2.01936 -0.00196 0.00000 -0.00817 -0.00817 2.01119 A67 2.11424 0.00082 0.00000 0.00309 0.00309 2.11733 A68 2.14954 0.00114 0.00000 0.00508 0.00508 2.15462 A69 2.11170 -0.00015 0.00000 -0.00052 -0.00052 2.11118 A70 2.09509 0.00035 0.00000 0.00200 0.00200 2.09709 A71 2.07639 -0.00021 0.00000 -0.00148 -0.00148 2.07491 A72 2.10872 0.00038 0.00000 0.00178 0.00178 2.11050 A73 2.06811 0.00067 0.00000 0.00445 0.00445 2.07257 A74 2.10635 -0.00105 0.00000 -0.00623 -0.00623 2.10012 A75 2.09453 -0.00053 0.00000 -0.00223 -0.00223 2.09229 A76 2.10318 -0.00034 0.00000 -0.00267 -0.00267 2.10051 A77 2.08548 0.00087 0.00000 0.00490 0.00490 2.09038 A78 2.09701 -0.00099 0.00000 -0.00438 -0.00438 2.09263 A79 2.10167 0.00005 0.00000 -0.00059 -0.00059 2.10108 A80 2.08451 0.00094 0.00000 0.00497 0.00497 2.08948 A81 2.08418 0.00118 0.00000 0.00486 0.00486 2.08904 A82 2.09782 -0.00036 0.00000 -0.00151 -0.00151 2.09632 A83 2.10118 -0.00082 0.00000 -0.00335 -0.00335 2.09783 A84 3.14085 0.00005 0.00000 0.00271 0.00271 3.14356 A85 3.14167 0.00002 0.00000 0.00107 0.00107 3.14274 D1 0.00732 -0.00004 0.00000 -0.00096 -0.00096 0.00636 D2 -3.12159 -0.00015 0.00000 -0.00968 -0.00967 -3.13126 D3 -0.00706 0.00002 0.00000 0.00124 0.00124 -0.00582 D4 -3.14120 0.00001 0.00000 0.00064 0.00064 -3.14056 D5 -2.84751 -0.00040 0.00000 -0.02838 -0.02838 -2.87589 D6 -0.77262 -0.00052 0.00000 -0.02623 -0.02622 -0.79884 D7 1.35462 -0.00043 0.00000 -0.02807 -0.02807 1.32656 D8 3.00670 -0.00005 0.00000 0.00012 0.00010 3.00680 D9 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-0.00010 0.00000 -0.02730 -0.02730 -0.87082 D46 -2.93077 0.00014 0.00000 -0.02450 -0.02450 -2.95527 D47 1.25449 -0.00001 0.00000 -0.02606 -0.02607 1.22843 D48 -3.03950 -0.00010 0.00000 -0.05289 -0.05289 -3.09239 D49 0.09834 -0.00011 0.00000 -0.05380 -0.05380 0.04454 D50 1.19135 -0.00046 0.00000 -0.05641 -0.05641 1.13495 D51 -1.95399 -0.00048 0.00000 -0.05731 -0.05732 -2.01131 D52 -0.93140 -0.00012 0.00000 -0.05386 -0.05386 -0.98526 D53 2.20643 -0.00013 0.00000 -0.05477 -0.05477 2.15167 D54 1.11959 0.00020 0.00000 0.00886 0.00886 1.12845 D55 -0.97699 0.00009 0.00000 0.00700 0.00701 -0.96998 D56 -3.07430 0.00030 0.00000 0.01055 0.01056 -3.06375 D57 -1.05764 -0.00017 0.00000 -0.00096 -0.00096 -1.05860 D58 3.12897 -0.00028 0.00000 -0.00281 -0.00281 3.12616 D59 1.03165 -0.00007 0.00000 0.00074 0.00074 1.03239 D60 -3.12712 0.00004 0.00000 0.00391 0.00391 -3.12321 D61 1.05949 -0.00007 0.00000 0.00206 0.00206 1.06155 D62 -1.03782 0.00014 0.00000 0.00561 0.00560 -1.03222 D63 1.79260 -0.00012 0.00000 -0.00088 -0.00088 1.79172 D64 -1.33480 -0.00025 0.00000 -0.01061 -0.01061 -1.34542 D65 -2.32525 0.00035 0.00000 0.00877 0.00878 -2.31647 D66 0.83053 0.00023 0.00000 -0.00096 -0.00096 0.82958 D67 -0.23540 -0.00009 0.00000 0.00044 0.00044 -0.23496 D68 2.92038 -0.00022 0.00000 -0.00929 -0.00930 2.91109 D69 0.00340 -0.00011 0.00000 -0.00492 -0.00492 -0.00152 D70 3.13311 -0.00003 0.00000 -0.00139 -0.00139 3.13171 D71 -3.13460 -0.00010 0.00000 -0.00406 -0.00406 -3.13866 D72 -0.00489 -0.00001 0.00000 -0.00053 -0.00053 -0.00542 D73 -3.13650 0.00003 0.00000 0.00170 0.00170 -3.13480 D74 0.01285 -0.00007 0.00000 -0.00321 -0.00322 0.00964 D75 0.00158 0.00002 0.00000 0.00084 0.00084 0.00242 D76 -3.13226 -0.00009 0.00000 -0.00406 -0.00407 -3.13633 D77 3.13445 0.00009 0.00000 0.00392 0.00392 3.13837 D78 -0.00463 0.00006 0.00000 0.00250 0.00250 -0.00213 D79 0.00453 0.00001 0.00000 0.00046 0.00046 0.00500 D80 -3.13454 -0.00002 0.00000 -0.00097 -0.00097 -3.13551 D81 0.00182 -0.00003 0.00000 -0.00110 -0.00110 0.00072 D82 -3.14084 -0.00002 0.00000 -0.00090 -0.00090 3.14145 D83 3.13544 0.00009 0.00000 0.00398 0.00397 3.13941 D84 -0.00722 0.00009 0.00000 0.00418 0.00417 -0.00305 D85 0.00583 -0.00001 0.00000 -0.00134 -0.00134 0.00449 D86 3.13919 -0.00000 0.00000 -0.00069 -0.00069 3.13850 D87 -3.13707 0.00004 0.00000 0.00212 0.00211 -3.13495 D88 -0.00370 0.00005 0.00000 0.00277 0.00276 -0.00094 D89 -3.08497 -0.00003 0.00000 -0.00312 -0.00312 -3.08808 D90 0.05736 -0.00006 0.00000 -0.00483 -0.00483 0.05254 D91 0.05798 -0.00009 0.00000 -0.00671 -0.00671 0.05126 D92 -3.08288 -0.00012 0.00000 -0.00842 -0.00842 -3.09130 D93 3.14042 0.00003 0.00000 0.00124 0.00124 -3.14152 D94 -0.00078 -0.00002 0.00000 -0.00070 -0.00070 -0.00148 D95 -0.00370 0.00006 0.00000 0.00267 0.00267 -0.00103 D96 3.13828 0.00002 0.00000 0.00073 0.00073 3.13901 D97 3.13974 -0.00002 0.00000 -0.00094 -0.00094 3.13880 D98 -0.00224 0.00002 0.00000 0.00102 0.00101 -0.00123 D99 -0.00081 -0.00003 0.00000 -0.00113 -0.00113 -0.00194 D100 3.14039 0.00002 0.00000 0.00083 0.00082 3.14122 D101 -3.13976 -0.00002 0.00000 -0.00121 -0.00121 -3.14097 D102 0.00718 -0.00004 0.00000 -0.00211 -0.00210 0.00508 D103 0.00110 0.00001 0.00000 0.00048 0.00048 0.00158 D104 -3.13514 -0.00001 0.00000 -0.00041 -0.00041 -3.13556 D105 3.14024 0.00003 0.00000 0.00148 0.00149 -3.14146 D106 0.00098 -0.00001 0.00000 -0.00027 -0.00027 0.00071 D107 -0.00064 -0.00000 0.00000 -0.00017 -0.00017 -0.00081 D108 -3.13990 -0.00004 0.00000 -0.00192 -0.00193 3.14136 D109 -0.00087 -0.00001 0.00000 -0.00044 -0.00044 -0.00131 D110 -3.14016 -0.00001 0.00000 -0.00030 -0.00030 -3.14046 D111 3.13543 0.00001 0.00000 0.00045 0.00045 3.13588 D112 -0.00386 0.00001 0.00000 0.00059 0.00059 -0.00326 D113 -0.00005 -0.00000 0.00000 -0.00017 -0.00017 -0.00022 D114 -3.14095 -0.00001 0.00000 -0.00063 -0.00063 -3.14158 D115 3.13916 0.00004 0.00000 0.00163 0.00163 3.14079 D116 -0.00174 0.00003 0.00000 0.00117 0.00117 -0.00058 D117 0.00016 0.00000 0.00000 0.00009 0.00009 0.00025 D118 -3.14064 0.00001 0.00000 0.00063 0.00063 -3.14001 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00048 0.00048 -0.00085 D121 0.00030 0.00000 0.00000 0.00021 0.00021 0.00051 D122 3.14110 -0.00001 0.00000 -0.00033 -0.00033 3.14077 D123 3.14121 0.00001 0.00000 0.00067 0.00067 -3.14131 D124 -0.00118 0.00000 0.00000 0.00013 0.00013 -0.00105 Item Value Threshold Converged? Maximum Force 0.003460 0.000002 NO RMS Force 0.000609 0.000001 NO Maximum Displacement 0.339021 0.000006 NO RMS Displacement 0.067302 0.000004 NO Predicted change in Energy=-2.725536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772395 -1.443621 2.617570 2 9 0 -3.563751 -1.133353 1.700777 3 9 0 -6.927429 -1.046117 -1.563038 4 8 0 -0.809026 0.398124 -1.171575 5 7 0 -2.253219 2.015231 0.860116 6 7 0 1.593486 -1.019054 0.215516 7 7 0 -1.984820 2.802780 -0.217775 8 7 0 -3.904566 3.459542 0.791667 9 7 0 8.769888 0.598913 -1.771902 10 6 0 -1.529284 -0.143858 -0.085580 11 6 0 -0.848711 -1.497475 0.287100 12 6 0 -1.448969 0.836882 1.107550 13 6 0 -2.985801 -0.396937 -0.478722 14 6 0 -0.777569 -2.425422 -0.921074 15 6 0 0.515012 -1.302843 0.884421 16 6 0 -3.937611 -0.876281 0.420796 17 6 0 -3.433179 -0.148575 -1.778692 18 6 0 2.689908 -0.889849 1.040512 19 6 0 -5.263611 -1.102404 0.091736 20 6 0 -4.752731 -0.361644 -2.162655 21 6 0 -3.402934 2.415165 1.434607 22 6 0 2.427832 -1.083553 2.377764 23 6 0 -5.647568 -0.836265 -1.215045 24 6 0 3.993896 -0.572575 0.455210 25 6 0 -3.007299 3.649713 -0.206761 26 6 0 5.152531 -0.493081 1.244886 27 6 0 4.103202 -0.341314 -0.926027 28 6 0 6.378930 -0.191806 0.680675 29 6 0 5.325080 -0.039915 -1.502252 30 6 0 6.475807 0.037903 -0.702185 31 6 0 7.735598 0.346368 -1.288189 32 1 0 -1.485691 -1.951981 1.054498 33 1 0 -0.407085 1.143189 1.238687 34 1 0 -1.801841 0.385801 2.035498 35 1 0 -0.131718 -1.996964 -1.688667 36 1 0 -1.771368 -2.581373 -1.348580 37 1 0 -0.372232 -3.397350 -0.631679 38 1 0 -1.068318 1.333999 -1.245467 39 1 0 -2.710629 0.220206 -2.498935 40 1 0 -5.967065 -1.470610 0.828018 41 1 0 -5.089234 -0.165466 -3.174101 42 1 0 -3.817032 1.924840 2.305057 43 1 0 3.108968 -1.040505 3.215923 44 1 0 -3.094874 4.434511 -0.945243 45 1 0 5.097162 -0.672842 2.314063 46 1 0 3.209769 -0.402471 -1.537357 47 1 0 7.267834 -0.133986 1.299889 48 1 0 5.399467 0.137144 -2.570256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442852 0.000000 3 F 8.770563 4.687689 0.000000 4 O 4.500060 4.264310 6.298724 0.000000 5 N 4.920024 3.512518 6.090301 2.971279 0.000000 6 N 2.573774 5.368068 8.704595 3.115201 4.941612 7 N 5.802873 4.654784 6.407272 2.841583 1.361662 8 N 7.017755 4.694392 5.914668 4.775873 2.194919 9 N 9.348760 12.929768 15.784660 9.599808 11.421137 10 C 3.780758 2.882573 5.668943 1.411347 2.465784 11 C 2.839361 3.082615 6.370051 2.392197 3.826238 12 C 3.523537 2.950601 6.378969 2.407581 1.447946 13 C 4.980623 2.372035 4.139276 2.418784 2.854421 14 C 3.986015 4.038113 6.335249 2.834811 5.006953 15 C 1.757802 4.163108 7.838743 2.978840 4.321262 16 C 5.227987 1.358017 3.592138 3.734675 3.375058 17 C 6.220218 3.618500 3.614121 2.748390 3.610772 18 C 2.543744 6.293131 9.964741 4.335291 5.736421 19 C 6.552071 2.340832 2.347282 4.867327 4.401422 20 C 7.385678 4.115254 2.357404 4.136701 4.586310 21 C 5.807151 3.562119 5.778271 4.193924 1.346044 22 C 1.711031 6.029913 10.151464 5.026970 5.815320 23 C 7.501582 3.596188 1.342826 4.993705 4.894786 24 C 3.976505 7.680100 11.116335 5.163018 6.774004 25 C 6.942981 5.179388 6.265598 4.041794 2.092462 26 C 4.687577 8.751649 12.414335 6.494128 7.828461 27 C 4.986626 8.143071 11.071466 4.973636 7.010542 28 C 6.062330 10.039125 13.521216 7.446178 8.911633 29 C 6.298433 9.511378 12.293905 6.158610 8.199696 30 C 6.763475 10.389359 13.474527 7.308822 9.085510 31 C 8.182006 11.781290 14.731562 8.545577 10.352622 32 H 2.792951 2.325116 6.106111 3.307003 4.045449 33 H 3.159758 3.919274 7.426817 2.554612 2.076531 34 H 3.211274 2.350361 6.424290 3.357254 2.059200 35 H 4.434781 4.900307 6.863059 2.542160 5.205263 36 H 4.847221 3.822038 5.384047 3.136054 5.122430 37 H 3.960410 4.555418 7.026118 3.858485 5.921115 38 H 5.101612 4.582070 6.332060 0.973937 2.510288 39 H 6.409243 4.494166 4.501209 2.325861 3.835957 40 H 6.973059 2.579025 2.611444 5.839170 5.093601 41 H 8.338814 5.198879 2.598082 4.758983 5.391969 42 H 5.701494 3.127596 5.784749 4.844165 2.131089 43 H 2.445425 6.843206 11.116103 6.055615 6.606087 44 H 7.886814 6.182425 6.716206 4.644216 3.133787 45 H 4.403388 8.694803 12.639700 6.941160 7.960388 46 H 4.928306 7.543227 10.157643 4.114057 6.437189 47 H 6.755898 10.884976 14.509784 8.463271 9.770516 48 H 7.128966 10.009754 12.424450 6.369443 8.594083 6 7 8 9 10 6 N 0.000000 7 N 5.253420 0.000000 8 N 7.114657 2.266216 0.000000 9 N 7.620262 11.087655 13.243749 0.000000 10 C 3.257041 2.984572 4.404091 10.462712 0.000000 11 C 2.489645 4.476365 5.845072 10.057424 1.560240 12 C 3.673793 2.430716 3.606672 10.619460 1.546564 13 C 4.673207 3.362774 4.162985 11.868456 1.529722 14 C 2.981879 5.411671 6.880726 10.051092 2.543355 15 C 1.300414 4.931545 6.497814 8.877822 2.542301 16 C 5.536746 4.213865 4.351780 12.979393 2.567664 17 C 5.477404 3.639327 4.455049 12.225941 2.547836 18 C 1.378207 6.088668 7.903557 6.862379 4.430143 19 C 6.858721 5.108497 4.811264 14.258567 3.859463 20 C 6.808990 4.632221 4.903964 13.562322 3.840869 21 C 6.184194 2.211710 1.325039 12.718415 3.517121 22 C 2.318537 6.427434 7.953281 7.763511 4.754982 23 C 7.383277 5.258605 5.051624 14.499409 4.326128 24 C 2.453318 6.898621 8.874507 5.398380 5.566127 25 C 6.568327 1.327735 1.355770 12.266181 4.073131 26 C 3.742065 7.996490 9.892403 4.835156 6.821931 27 C 2.839213 6.888466 9.028917 4.835027 5.698267 28 C 4.878646 8.929002 10.913064 3.515260 7.945395 29 C 4.223059 7.947668 10.133836 3.513903 7.000005 30 C 5.079015 8.914112 11.031380 2.592651 8.030860 31 C 6.469239 10.082970 12.227473 1.169407 9.355460 32 H 3.324992 4.947279 5.933348 10.939492 2.137987 33 H 3.118406 2.713812 4.218731 9.673506 2.160904 34 H 4.100512 3.309458 3.926379 11.238468 2.203134 35 H 2.749281 5.351173 7.082365 9.272761 2.820829 36 H 4.026100 5.505760 6.754542 11.018689 2.755948 37 H 3.199700 6.419765 7.843486 10.042340 3.496027 38 H 3.841422 2.013317 4.088050 9.879665 1.934396 39 H 5.237310 3.521389 4.769365 11.509747 2.711531 40 H 7.598750 5.934124 5.344308 15.106962 4.721105 41 H 7.541675 5.214186 5.501949 13.950832 4.713032 42 H 6.504337 3.239208 2.157156 13.297002 3.902365 43 H 3.361486 7.246226 8.678543 7.720888 5.763443 44 H 7.284878 2.103325 2.150121 12.496710 4.914423 45 H 4.098720 8.285204 10.021247 5.639273 7.067382 46 H 2.462744 6.244893 8.423376 5.654441 4.963181 47 H 5.844437 9.825452 11.747096 3.497029 8.905555 48 H 4.856214 8.195577 10.435799 3.494329 7.366150 11 12 13 14 15 11 C 0.000000 12 C 2.546109 0.000000 13 C 2.522860 2.529905 0.000000 14 C 1.525067 3.899835 3.030960 0.000000 15 C 1.501471 2.912976 3.864520 2.488124 0.000000 16 C 3.153579 3.098369 1.394577 3.766473 4.496971 17 C 3.573025 3.638490 1.397052 3.601640 4.900278 18 C 3.668605 4.485131 5.896160 4.269566 2.219257 19 C 4.436845 4.398204 2.451841 4.785472 5.836181 20 C 4.746871 4.800577 2.441089 4.647862 6.157893 21 C 4.811402 2.532968 3.426769 5.989412 5.429235 22 C 3.908700 4.509002 6.159413 4.791402 2.436604 23 C 5.071752 5.081545 2.796459 5.131153 6.527085 24 C 4.933005 5.660115 7.044093 5.300384 3.580524 25 C 5.603298 3.473877 4.055835 6.510699 6.174558 26 C 6.159632 6.735538 8.319406 6.602379 4.721465 27 C 5.227794 6.029112 7.103319 5.307114 4.132478 28 C 7.355166 7.906733 9.438457 7.666167 5.971721 29 C 6.591051 7.312153 8.381278 6.578049 5.516153 30 C 7.548816 8.167961 9.474230 7.663376 6.312368 31 C 8.920294 9.504549 10.777576 8.960558 7.718614 32 H 1.096001 2.789609 2.649388 2.151387 2.110241 33 H 2.841418 1.093866 3.459950 4.187697 2.637961 34 H 2.740818 1.090449 2.887169 4.206355 3.089386 35 H 2.160375 4.193407 3.488530 1.090825 2.742416 36 H 2.168313 4.221490 2.646368 1.093033 3.442161 37 H 2.163495 4.702447 3.982037 1.092104 2.733629 38 H 3.227109 2.434894 2.694583 3.784575 3.741162 39 H 3.765523 3.870246 2.130222 3.636718 4.916456 40 H 5.146928 5.080930 3.427577 5.558944 6.484493 41 H 5.633489 5.708657 3.426817 5.364139 7.012332 42 H 4.959368 2.867996 3.719008 6.210559 5.585943 43 H 4.944699 5.361400 7.156171 5.842765 3.497618 44 H 6.461608 4.457117 4.855144 7.240798 7.021123 45 H 6.335771 6.825450 8.556288 6.931818 4.841165 46 H 4.582459 5.498670 6.285366 4.513424 3.733282 47 H 8.292355 8.772813 10.410074 8.655164 6.865818 48 H 7.062308 7.804932 8.658665 6.887838 6.153557 16 17 18 19 20 16 C 0.000000 17 C 2.371024 0.000000 18 C 6.656443 6.781563 0.000000 19 C 1.384807 2.785458 8.012729 0.000000 20 C 2.757442 1.390699 8.119862 2.427345 0.000000 21 C 3.485299 4.110836 6.942705 4.199847 4.740560 22 C 6.662698 7.245810 1.376390 8.024000 8.526256 23 C 2.366755 2.386239 8.637356 1.387778 1.387070 24 C 7.937394 7.767338 1.464113 9.279778 9.132425 25 C 4.663038 4.132715 7.390635 5.269028 4.791976 26 C 9.135461 9.109068 2.502739 10.497478 10.475821 27 C 8.170361 7.586912 2.483056 9.452635 8.941880 28 C 10.342488 10.115722 3.771688 11.692938 11.490311 29 C 9.497108 8.763294 3.759277 10.760579 10.104549 30 C 10.513614 9.969034 4.269747 11.821360 11.330166 31 C 11.860831 11.190494 5.692984 13.152284 12.538913 32 H 2.751477 3.882261 4.308590 3.990160 4.853122 33 H 4.148712 4.464356 3.709970 5.472114 5.719990 34 H 2.960005 4.182687 4.774211 4.239908 5.185645 35 H 4.493393 3.784745 4.078688 5.505125 4.924703 36 H 3.275765 2.977435 5.335916 4.056799 3.805054 37 H 4.491706 4.608642 4.296567 5.451211 5.545103 38 H 3.986804 2.841641 4.929042 5.032361 4.158285 39 H 3.351507 1.084817 6.551771 3.870219 2.149841 40 H 2.153542 3.868242 8.679034 1.082836 3.412996 41 H 3.841195 2.165634 8.877091 3.402051 1.083856 42 H 3.378056 4.596021 7.201515 4.019402 5.105291 43 H 7.582478 8.278974 2.220522 8.936692 9.549673 44 H 5.548042 4.670520 8.108991 6.036238 5.218589 45 H 9.233253 9.475875 2.732013 10.605135 10.823966 46 H 7.425894 6.652178 2.674547 8.656906 7.987119 47 H 11.264360 11.135060 4.647151 12.626742 12.511396 48 H 9.856695 8.872646 4.629694 11.060015 10.172613 21 22 23 24 25 21 C 0.000000 22 C 6.865013 0.000000 23 C 4.757187 8.842031 0.000000 24 C 8.037345 2.531773 9.788622 0.000000 25 C 2.091584 7.656646 5.302042 8.202601 0.000000 26 C 9.038245 3.009328 11.082020 1.404401 9.265681 27 C 8.337437 3.777939 9.767601 1.404722 8.185650 28 C 10.151334 4.391641 12.192036 2.425738 10.180674 29 C 9.530519 4.953559 11.005256 2.426403 9.204357 30 C 10.383004 5.208632 12.165665 2.805731 10.159720 31 C 11.651629 6.607290 13.435517 4.228975 11.291210 32 H 4.784587 4.221476 4.869997 5.682234 5.940122 33 H 3.260586 3.780559 6.115693 4.788144 3.890128 34 H 2.653844 4.490688 5.181611 6.083286 4.139321 35 H 6.318432 4.890959 5.656513 4.862693 6.507686 36 H 5.947565 5.810541 4.253018 6.366098 6.454278 37 H 6.873139 4.717072 5.893102 5.312604 7.535598 38 H 3.715125 5.585286 5.067593 5.670391 3.193915 39 H 4.557399 7.203177 3.374925 7.369269 4.135649 40 H 4.694888 8.545515 2.163002 10.008307 6.004056 41 H 5.544678 9.390014 2.144670 9.789836 5.262618 42 H 1.081471 6.932103 4.833806 8.406523 3.152790 43 H 7.584169 1.080884 9.815911 2.936595 8.433365 44 H 3.136294 8.484791 5.862603 8.791066 1.081172 45 H 9.086301 2.701493 11.310638 2.163928 9.524774 46 H 7.778142 4.050120 8.873809 2.148049 7.539405 47 H 10.971856 5.048675 13.176711 3.409474 11.052816 48 H 9.935320 5.899460 11.172337 3.410685 9.412649 26 27 28 29 30 26 C 0.000000 27 C 2.415986 0.000000 28 C 1.383169 2.789763 0.000000 29 C 2.789605 1.384146 2.428752 0.000000 30 C 2.413314 2.413123 1.405152 1.403686 0.000000 31 C 3.713944 3.714615 2.450837 2.450640 1.423245 32 H 6.799310 6.144303 8.067851 7.521938 8.392318 33 H 5.795407 5.218470 6.938559 6.462987 7.236217 34 H 7.054133 6.645966 8.312292 7.968055 8.725559 35 H 6.228217 4.610569 7.159673 5.800124 6.983782 36 H 7.682930 6.301349 8.732426 7.539377 8.677231 37 H 6.517613 5.427294 7.587884 6.670055 7.661695 38 H 6.945433 5.445488 7.842168 6.544395 7.673906 39 H 8.738092 7.015529 9.638452 8.101460 9.362272 40 H 11.170263 10.284079 12.412923 11.618502 12.627042 41 H 11.159235 9.464969 12.098710 10.548401 11.828013 42 H 9.350047 8.849038 10.539282 10.096241 10.887910 43 H 2.891506 4.316609 4.223793 5.307871 5.277322 44 H 9.853807 8.638355 10.667679 9.551250 10.535045 45 H 1.085597 3.405297 2.131264 3.875152 3.391692 46 H 3.394615 1.084291 3.873968 2.146443 3.399771 47 H 2.146272 3.874608 1.084860 3.411032 2.159897 48 H 3.874722 2.147723 3.411174 1.085134 2.158251 31 32 33 34 35 31 C 0.000000 32 H 9.787888 0.000000 33 H 8.562904 3.282894 0.000000 34 H 10.100059 2.554905 1.775918 0.000000 35 H 8.218653 3.059447 4.301836 4.726128 0.000000 36 H 9.947750 2.500506 4.735777 4.500782 1.773597 37 H 8.954515 2.484366 4.910803 4.844570 1.770918 38 H 8.859243 4.032580 2.577724 3.493117 3.488403 39 H 10.516914 4.341170 4.486428 4.627570 3.496164 40 H 13.983660 4.512841 6.157432 4.717348 6.376679 41 H 12.972855 5.835941 6.565653 6.184721 5.489796 42 H 12.201077 4.693485 3.657303 2.549961 6.701636 43 H 6.604252 5.158821 4.587004 5.248218 5.955825 44 H 11.581436 6.883002 4.777715 5.191223 7.120171 45 H 4.579995 6.823243 5.895009 6.985310 6.716869 46 H 4.594124 5.582655 4.814263 6.205071 3.705515 47 H 2.673517 8.943686 7.780701 9.114291 8.194848 48 H 2.673009 8.056592 7.016853 8.551821 5.993799 36 37 38 39 40 36 H 0.000000 37 H 1.771256 0.000000 38 H 3.979328 4.821508 0.000000 39 H 3.170863 4.694833 2.347105 0.000000 40 H 4.855435 6.094687 6.013560 4.952965 0.000000 41 H 4.491922 6.257722 4.704869 2.502470 4.300110 42 H 6.151404 6.986901 4.528879 5.216153 4.281749 43 H 6.857597 5.698905 6.556827 8.253284 9.394757 44 H 7.151012 8.297539 3.716213 4.507989 6.801793 45 H 8.014621 6.783407 7.396675 9.215426 11.192046 46 H 5.440127 4.756079 4.626290 6.030213 9.536782 47 H 9.731972 8.529427 8.838849 10.682989 13.310590 48 H 7.765546 7.040117 6.709677 8.110835 11.972101 41 42 43 44 45 41 H 0.000000 42 H 6.000755 0.000000 43 H 10.431137 7.588968 0.000000 44 H 5.486809 4.169462 9.261682 0.000000 45 H 11.581884 9.284982 2.213920 10.189091 0.000000 46 H 8.462184 8.340052 4.796969 7.968408 4.297533 47 H 13.142097 11.319161 4.667883 11.545454 2.455756 48 H 10.510426 10.578677 6.333491 9.657218 4.960246 46 47 48 46 H 0.000000 47 H 4.958825 0.000000 48 H 2.480492 4.306081 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2887535 0.0608325 0.0594726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.4615054313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.009323 -0.006897 -0.010467 Rot= 1.000000 0.000774 0.000146 -0.000482 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2626 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2413 762. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28977068 A.U. after 11 cycles NFock= 11 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 0.000137903 0.000059000 -0.000520889 2 9 -0.000372266 0.000789917 -0.000467837 3 9 -0.000863687 -0.000188661 -0.000231610 4 8 0.000879092 -0.001060258 0.000193310 5 7 -0.000384474 0.000722207 -0.000411963 6 7 0.000762313 0.000235855 -0.000616905 7 7 0.000342235 -0.000283046 -0.000554478 8 7 -0.001261539 0.001167412 0.000318536 9 7 0.000206526 0.000070036 -0.000023075 10 6 -0.000420392 -0.000837303 0.000275052 11 6 -0.000157494 0.000557558 -0.000004300 12 6 0.000769478 -0.000525648 -0.000594511 13 6 -0.000068878 0.000387625 -0.000191005 14 6 0.000162379 0.000303176 0.000165440 15 6 -0.000526436 0.000127324 0.000944454 16 6 0.000267086 -0.000195330 0.001121518 17 6 0.000294986 0.000489787 0.000577052 18 6 -0.000108992 -0.000107229 -0.000314176 19 6 -0.000422036 -0.000079399 -0.000294700 20 6 -0.000573039 -0.000017656 -0.000141255 21 6 0.000635879 -0.000124952 -0.001322860 22 6 -0.000206886 -0.000132566 0.000221439 23 6 0.001365924 0.000301843 0.000452388 24 6 -0.000346022 -0.000041292 -0.000298506 25 6 -0.000096863 -0.001283062 0.001632618 26 6 -0.000113279 0.000008331 0.000059049 27 6 -0.000186309 -0.000214987 0.000871911 28 6 0.000218301 0.000069969 -0.000255608 29 6 0.000270584 0.000098633 -0.000307180 30 6 0.000084322 -0.000004637 0.000307595 31 6 -0.000200396 -0.000062597 -0.000109823 32 1 0.000464057 -0.000005948 -0.000423977 33 1 -0.000009022 0.000020482 0.000114149 34 1 -0.000518429 -0.000383184 0.000157096 35 1 0.000051308 -0.000059512 -0.000364185 36 1 0.000133004 -0.000053488 0.000030714 37 1 0.000099147 -0.000007056 -0.000061334 38 1 0.000242934 0.000401188 0.000291707 39 1 -0.000393232 -0.000338868 -0.000331606 40 1 0.000062171 -0.000021934 -0.000021750 41 1 0.000117797 0.000006773 0.000056747 42 1 -0.000071528 0.000309827 -0.000013253 43 1 -0.000156200 0.000027976 0.000021610 44 1 -0.000029389 -0.000154269 0.000177923 45 1 0.000059178 0.000042903 -0.000080701 46 1 -0.000043164 0.000010980 -0.000132976 47 1 -0.000067529 -0.000009641 -0.000032563 48 1 -0.000029122 -0.000016278 0.000132717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632618 RMS 0.000445378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001767321 RMS 0.000377630 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.70D-05 DEPred=-2.73D-04 R= 3.19D-01 Trust test= 3.19D-01 RLast= 2.30D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00258 0.00438 0.00584 0.00760 Eigenvalues --- 0.01075 0.01228 0.01254 0.01395 0.01623 Eigenvalues --- 0.01673 0.01696 0.01758 0.01763 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02186 Eigenvalues --- 0.02200 0.02208 0.02215 0.02229 0.02236 Eigenvalues --- 0.02254 0.02258 0.02271 0.02324 0.02344 Eigenvalues --- 0.02448 0.02492 0.02524 0.03805 0.04465 Eigenvalues --- 0.04878 0.04952 0.05389 0.05627 0.05689 Eigenvalues --- 0.05769 0.06420 0.06985 0.09264 0.12577 Eigenvalues --- 0.14584 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16805 Eigenvalues --- 0.16900 0.17740 0.18307 0.21883 0.21981 Eigenvalues --- 0.22333 0.22523 0.23309 0.23628 0.23859 Eigenvalues --- 0.23883 0.24070 0.24567 0.24671 0.24766 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26310 0.27350 0.28538 0.29067 Eigenvalues --- 0.29483 0.29910 0.32352 0.33217 0.33986 Eigenvalues --- 0.34321 0.34446 0.34547 0.34710 0.34788 Eigenvalues --- 0.35207 0.35364 0.35377 0.35394 0.35429 Eigenvalues --- 0.35549 0.35662 0.35769 0.35896 0.35913 Eigenvalues --- 0.36487 0.38523 0.41380 0.41529 0.42243 Eigenvalues --- 0.42747 0.43028 0.43822 0.44984 0.45144 Eigenvalues --- 0.46655 0.46700 0.46853 0.47048 0.47178 Eigenvalues --- 0.47586 0.48001 0.48399 0.48536 0.50585 Eigenvalues --- 0.52432 0.52587 0.54372 0.55669 0.57585 Eigenvalues --- 0.60201 0.64253 1.21989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.30772669D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42677 0.57323 Iteration 1 RMS(Cart)= 0.04867484 RMS(Int)= 0.00061813 Iteration 2 RMS(Cart)= 0.00110642 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32176 -0.00054 0.00181 -0.00406 -0.00225 3.31952 R2 3.23338 -0.00035 0.00205 -0.00406 -0.00201 3.23137 R3 2.56628 -0.00069 0.00175 -0.00368 -0.00193 2.56435 R4 2.53757 0.00091 -0.00247 0.00505 0.00258 2.54015 R5 2.66706 -0.00005 -0.00315 0.00518 0.00203 2.66909 R6 1.84047 0.00030 0.00008 0.00019 0.00028 1.84075 R7 2.57317 -0.00072 -0.00156 0.00184 0.00027 2.57344 R8 2.73622 0.00081 -0.00080 0.00257 0.00176 2.73798 R9 2.54365 0.00013 0.00221 -0.00354 -0.00132 2.54233 R10 2.45743 0.00070 -0.00216 0.00422 0.00207 2.45949 R11 2.60443 -0.00019 -0.00190 0.00297 0.00106 2.60550 R12 2.50906 0.00031 0.00090 -0.00119 -0.00029 2.50876 R13 2.50396 -0.00025 -0.00335 0.00533 0.00198 2.50594 R14 2.56203 -0.00043 -0.00169 0.00234 0.00065 2.56268 R15 2.20986 0.00021 -0.00072 0.00129 0.00058 2.21044 R16 2.94843 -0.00074 -0.00118 0.00036 -0.00082 2.94760 R17 2.92258 -0.00078 -0.00090 -0.00012 -0.00102 2.92156 R18 2.89076 0.00023 -0.00008 0.00059 0.00052 2.89127 R19 2.88196 0.00008 -0.00036 0.00077 0.00041 2.88236 R20 2.83737 -0.00024 -0.00115 0.00147 0.00032 2.83769 R21 2.07114 -0.00056 0.00107 -0.00275 -0.00168 2.06946 R22 2.06711 0.00001 0.00045 -0.00073 -0.00028 2.06683 R23 2.06065 0.00046 0.00090 -0.00073 0.00017 2.06082 R24 2.63537 0.00039 -0.00037 0.00114 0.00077 2.63614 R25 2.64005 0.00006 -0.00070 0.00126 0.00057 2.64061 R26 2.06136 0.00026 -0.00017 0.00071 0.00055 2.06191 R27 2.06553 -0.00013 0.00016 -0.00048 -0.00032 2.06521 R28 2.06378 0.00003 0.00022 -0.00032 -0.00010 2.06368 R29 2.61691 0.00013 -0.00006 0.00027 0.00021 2.61711 R30 2.62804 0.00022 -0.00023 0.00065 0.00042 2.62846 R31 2.05001 -0.00016 0.00019 -0.00058 -0.00039 2.04962 R32 2.60100 0.00024 0.00025 -0.00014 0.00010 2.60110 R33 2.76677 -0.00020 -0.00017 -0.00003 -0.00020 2.76657 R34 2.62252 -0.00034 0.00005 -0.00054 -0.00049 2.62203 R35 2.04626 -0.00005 -0.00007 0.00004 -0.00003 2.04623 R36 2.62118 -0.00025 -0.00010 -0.00018 -0.00028 2.62090 R37 2.04819 -0.00009 -0.00012 0.00005 -0.00007 2.04812 R38 2.04368 -0.00013 0.00037 -0.00082 -0.00045 2.04323 R39 2.04257 -0.00008 -0.00009 0.00002 -0.00007 2.04250 R40 2.65393 0.00012 -0.00130 0.00232 0.00101 2.65495 R41 2.65454 -0.00053 -0.00172 0.00217 0.00045 2.65499 R42 2.04312 -0.00023 -0.00031 0.00015 -0.00016 2.04296 R43 2.61381 0.00025 0.00050 -0.00052 -0.00002 2.61379 R44 2.05148 -0.00009 0.00083 -0.00153 -0.00070 2.05078 R45 2.61566 0.00033 0.00068 -0.00075 -0.00007 2.61559 R46 2.04901 0.00011 0.00058 -0.00079 -0.00021 2.04881 R47 2.65535 -0.00022 -0.00131 0.00192 0.00060 2.65595 R48 2.05009 -0.00007 0.00029 -0.00060 -0.00031 2.04977 R49 2.65258 -0.00003 -0.00088 0.00143 0.00056 2.65314 R50 2.05061 -0.00014 0.00014 -0.00045 -0.00032 2.05029 R51 2.68954 0.00006 0.00190 -0.00309 -0.00118 2.68836 A1 1.55742 0.00005 -0.00170 0.00284 0.00114 1.55856 A2 1.86661 -0.00006 -0.00010 -0.00006 -0.00016 1.86646 A3 2.09033 0.00067 -0.00055 0.00248 0.00193 2.09226 A4 1.91173 -0.00014 -0.00094 0.00112 0.00018 1.91191 A5 2.26959 -0.00054 0.00093 -0.00285 -0.00192 2.26767 A6 1.95230 -0.00039 0.00119 -0.00275 -0.00157 1.95074 A7 1.78296 -0.00081 -0.00298 0.00297 -0.00002 1.78294 A8 1.78989 -0.00150 -0.00393 0.00277 -0.00116 1.78873 A9 1.86957 -0.00147 -0.00315 -0.00028 -0.00344 1.86614 A10 1.90033 0.00066 -0.00091 0.00244 0.00153 1.90187 A11 1.93017 0.00087 0.00252 0.00109 0.00361 1.93378 A12 1.92116 0.00041 0.00085 -0.00163 -0.00076 1.92039 A13 1.91047 0.00132 0.00055 0.00471 0.00526 1.91573 A14 1.93117 -0.00177 0.00004 -0.00616 -0.00612 1.92506 A15 1.93800 0.00013 -0.00209 0.00365 0.00157 1.93957 A16 1.95923 -0.00031 -0.00236 0.00206 -0.00029 1.95894 A17 1.84784 0.00021 0.00126 0.00020 0.00145 1.84929 A18 1.93015 0.00003 -0.00145 0.00156 0.00013 1.93028 A19 1.90654 -0.00001 0.00418 -0.00586 -0.00168 1.90486 A20 1.87871 -0.00004 0.00088 -0.00218 -0.00130 1.87741 A21 1.93413 0.00003 0.00046 -0.00097 -0.00052 1.93361 A22 1.89827 0.00026 0.00242 -0.00079 0.00163 1.89990 A23 1.87792 -0.00025 -0.00050 -0.00251 -0.00302 1.87491 A24 1.89602 0.00012 -0.00261 0.00662 0.00401 1.90003 A25 1.95776 -0.00026 -0.00058 -0.00196 -0.00254 1.95522 A26 1.89868 0.00012 0.00096 -0.00048 0.00050 1.89917 A27 2.14235 -0.00089 0.00123 -0.00421 -0.00300 2.13935 A28 2.11138 0.00103 -0.00100 0.00400 0.00298 2.11436 A29 2.02944 -0.00014 -0.00022 0.00016 -0.00007 2.02937 A30 1.92420 0.00034 -0.00322 0.00669 0.00347 1.92767 A31 1.93291 0.00002 0.00013 -0.00018 -0.00005 1.93286 A32 1.92719 -0.00000 0.00104 -0.00180 -0.00076 1.92643 A33 1.89562 -0.00017 0.00076 -0.00182 -0.00106 1.89456 A34 1.89260 -0.00016 0.00034 -0.00110 -0.00076 1.89184 A35 1.89033 -0.00004 0.00101 -0.00197 -0.00095 1.88937 A36 1.98582 0.00020 0.00055 -0.00036 0.00019 1.98600 A37 2.11163 -0.00031 0.00043 -0.00148 -0.00105 2.11059 A38 2.18573 0.00010 -0.00102 0.00188 0.00087 2.18660 A39 2.07730 0.00002 0.00030 -0.00051 -0.00022 2.07708 A40 2.04504 -0.00003 -0.00035 0.00045 0.00008 2.04512 A41 2.16082 0.00001 0.00004 0.00002 0.00005 2.16088 A42 2.13355 -0.00004 -0.00014 0.00020 0.00006 2.13361 A43 2.05436 0.00054 -0.00229 0.00571 0.00342 2.05778 A44 2.09527 -0.00050 0.00242 -0.00591 -0.00349 2.09178 A45 2.00084 0.00009 -0.00060 0.00121 0.00061 2.00145 A46 2.08237 -0.00017 -0.00277 0.00423 0.00146 2.08383 A47 2.19997 0.00007 0.00337 -0.00544 -0.00207 2.19791 A48 2.04582 -0.00005 0.00079 -0.00148 -0.00069 2.04513 A49 2.11298 -0.00001 0.00044 -0.00076 -0.00032 2.11265 A50 2.12439 0.00006 -0.00123 0.00224 0.00101 2.12540 A51 2.06682 0.00002 0.00114 -0.00193 -0.00079 2.06602 A52 2.12293 -0.00011 0.00066 -0.00144 -0.00078 2.12215 A53 2.09344 0.00009 -0.00180 0.00337 0.00157 2.09501 A54 1.92885 0.00100 0.00309 -0.00264 0.00044 1.92929 A55 2.13633 -0.00024 -0.00086 0.00112 0.00025 2.13658 A56 2.21798 -0.00077 -0.00222 0.00147 -0.00076 2.21722 A57 1.92837 0.00004 0.00056 -0.00094 -0.00038 1.92800 A58 2.10528 -0.00015 0.00053 -0.00134 -0.00081 2.10446 A59 2.24951 0.00011 -0.00109 0.00228 0.00119 2.25071 A60 2.06889 -0.00013 0.00051 -0.00110 -0.00058 2.06831 A61 2.08439 -0.00008 0.00109 -0.00196 -0.00086 2.08352 A62 2.12991 0.00020 -0.00161 0.00305 0.00144 2.13135 A63 2.12029 0.00030 0.00279 -0.00394 -0.00115 2.11915 A64 2.09216 -0.00015 -0.00251 0.00385 0.00134 2.09350 A65 2.07073 -0.00015 -0.00028 0.00009 -0.00020 2.07054 A66 2.01119 0.00143 0.00469 -0.00419 0.00050 2.01169 A67 2.11733 -0.00066 -0.00177 0.00133 -0.00044 2.11689 A68 2.15462 -0.00077 -0.00291 0.00286 -0.00005 2.15457 A69 2.11118 0.00007 0.00030 -0.00031 -0.00001 2.11117 A70 2.09709 0.00002 -0.00115 0.00204 0.00089 2.09798 A71 2.07491 -0.00010 0.00085 -0.00172 -0.00088 2.07403 A72 2.11050 0.00015 -0.00102 0.00204 0.00102 2.11152 A73 2.07257 0.00002 -0.00255 0.00440 0.00185 2.07442 A74 2.10012 -0.00016 0.00357 -0.00644 -0.00287 2.09725 A75 2.09229 0.00003 0.00128 -0.00205 -0.00077 2.09153 A76 2.10051 -0.00003 0.00153 -0.00264 -0.00111 2.09940 A77 2.09038 0.00000 -0.00281 0.00469 0.00188 2.09226 A78 2.09263 0.00002 0.00251 -0.00414 -0.00163 2.09100 A79 2.10108 -0.00003 0.00034 -0.00065 -0.00031 2.10076 A80 2.08948 0.00001 -0.00285 0.00479 0.00195 2.09142 A81 2.08904 -0.00012 -0.00278 0.00437 0.00159 2.09062 A82 2.09632 0.00014 0.00086 -0.00111 -0.00025 2.09607 A83 2.09783 -0.00002 0.00192 -0.00326 -0.00134 2.09649 A84 3.14356 -0.00014 -0.00155 -0.00216 -0.00371 3.13985 A85 3.14274 -0.00005 -0.00061 -0.00062 -0.00123 3.14150 D1 0.00636 0.00003 0.00055 0.00032 0.00087 0.00723 D2 -3.13126 0.00000 0.00555 -0.00926 -0.00372 -3.13498 D3 -0.00582 -0.00004 -0.00071 -0.00021 -0.00092 -0.00674 D4 -3.14056 -0.00005 -0.00037 -0.00102 -0.00138 3.14125 D5 -2.87589 0.00067 0.01627 -0.01405 0.00222 -2.87367 D6 -0.79884 0.00068 0.01503 -0.01481 0.00021 -0.79862 D7 1.32656 -0.00054 0.01609 -0.02019 -0.00409 1.32246 D8 3.00680 0.00004 -0.00006 0.00282 0.00278 3.00957 D9 0.01193 0.00015 0.00336 -0.00164 0.00173 0.01367 D10 -1.04087 -0.00014 0.00497 -0.00620 -0.00122 -1.04209 D11 1.04223 0.00018 0.00356 0.00086 0.00442 1.04665 D12 3.09615 0.00033 0.00573 -0.00151 0.00422 3.10037 D13 1.91977 -0.00020 0.00053 -0.00016 0.00037 1.92014 D14 -2.28032 0.00013 -0.00088 0.00689 0.00601 -2.27430 D15 -0.22639 0.00027 0.00129 0.00453 0.00581 -0.22058 D16 -0.01813 -0.00020 -0.00386 0.00137 -0.00249 -0.02061 D17 3.13125 0.00006 -0.00439 0.00817 0.00378 3.13503 D18 -2.99319 -0.00022 0.00022 -0.00435 -0.00412 -2.99731 D19 0.15619 0.00004 -0.00032 0.00246 0.00215 0.15834 D20 -0.00495 -0.00001 -0.00023 -0.00032 -0.00055 -0.00550 D21 3.13247 0.00002 -0.00545 0.00972 0.00427 3.13674 D22 0.00031 -0.00002 -0.00035 0.00017 -0.00019 0.00013 D23 3.13991 0.00003 0.00148 -0.00136 0.00012 3.14003 D24 -0.00230 -0.00007 -0.00202 0.00154 -0.00048 -0.00277 D25 3.12972 -0.00004 -0.00184 0.00196 0.00012 3.12984 D26 0.01543 0.00014 0.00238 -0.00036 0.00202 0.01744 D27 -3.13440 -0.00014 0.00295 -0.00757 -0.00461 -3.13901 D28 -0.00808 -0.00004 -0.00015 -0.00078 -0.00093 -0.00901 D29 -3.13987 -0.00006 -0.00034 -0.00120 -0.00154 -3.14141 D30 -0.96842 -0.00001 0.03119 -0.01841 0.01278 -0.95563 D31 1.20223 -0.00012 0.02599 -0.01205 0.01394 1.21617 D32 -3.03574 -0.00020 0.02656 -0.01346 0.01310 -3.02265 D33 -3.03197 -0.00017 0.03364 -0.02028 0.01336 -3.01862 D34 -0.86132 -0.00027 0.02844 -0.01392 0.01451 -0.84681 D35 1.18389 -0.00035 0.02901 -0.01534 0.01367 1.19755 D36 1.12497 0.00091 0.03268 -0.01463 0.01804 1.14302 D37 -2.98756 0.00081 0.02747 -0.00827 0.01920 -2.96837 D38 -0.94235 0.00073 0.02804 -0.00969 0.01836 -0.92400 D39 1.25396 0.00098 0.01822 0.01581 0.03403 1.28799 D40 -0.83049 0.00057 0.01661 0.01321 0.02982 -0.80067 D41 -2.92997 0.00050 0.01751 0.01061 0.02812 -2.90186 D42 -2.98472 -0.00018 0.01436 0.01598 0.03034 -2.95438 D43 1.21402 -0.00058 0.01275 0.01338 0.02612 1.24015 D44 -0.88546 -0.00065 0.01365 0.01077 0.02442 -0.86104 D45 -0.87082 0.00060 0.01565 0.01677 0.03243 -0.83840 D46 -2.95527 0.00019 0.01404 0.01417 0.02821 -2.92706 D47 1.22843 0.00012 0.01494 0.01157 0.02651 1.25494 D48 -3.09239 0.00039 0.03032 0.02598 0.05631 -3.03608 D49 0.04454 0.00011 0.03084 0.01382 0.04467 0.08921 D50 1.13495 0.00086 0.03233 0.02279 0.05512 1.19006 D51 -2.01131 0.00058 0.03285 0.01063 0.04348 -1.96783 D52 -0.98526 0.00062 0.03087 0.02570 0.05657 -0.92869 D53 2.15167 0.00034 0.03139 0.01354 0.04493 2.19660 D54 1.12845 -0.00025 -0.00508 0.00032 -0.00476 1.12369 D55 -0.96998 -0.00027 -0.00402 -0.00166 -0.00568 -0.97566 D56 -3.06375 -0.00024 -0.00605 0.00209 -0.00396 -3.06771 D57 -1.05860 0.00004 0.00055 -0.00618 -0.00563 -1.06423 D58 3.12616 0.00002 0.00161 -0.00816 -0.00655 3.11961 D59 1.03239 0.00006 -0.00042 -0.00441 -0.00484 1.02756 D60 -3.12321 0.00007 -0.00224 -0.00085 -0.00309 -3.12630 D61 1.06155 0.00005 -0.00118 -0.00283 -0.00401 1.05754 D62 -1.03222 0.00009 -0.00321 0.00092 -0.00229 -1.03451 D63 1.79172 0.00001 0.00050 -0.00208 -0.00157 1.79015 D64 -1.34542 -0.00002 0.00608 -0.01281 -0.00672 -1.35213 D65 -2.31647 -0.00003 -0.00503 0.00541 0.00037 -2.31610 D66 0.82958 -0.00007 0.00055 -0.00532 -0.00477 0.82481 D67 -0.23496 -0.00005 -0.00025 -0.00213 -0.00238 -0.23734 D68 2.91109 -0.00008 0.00533 -0.01285 -0.00752 2.90356 D69 -0.00152 0.00029 0.00282 0.00032 0.00316 0.00164 D70 3.13171 -0.00009 0.00080 -0.00575 -0.00493 3.12679 D71 -3.13866 0.00055 0.00233 0.01194 0.01426 -3.12439 D72 -0.00542 0.00018 0.00030 0.00587 0.00617 0.00075 D73 -3.13480 0.00009 -0.00097 0.00577 0.00481 -3.12998 D74 0.00964 0.00030 0.00184 0.00692 0.00879 0.01843 D75 0.00242 -0.00018 -0.00048 -0.00565 -0.00613 -0.00371 D76 -3.13633 0.00003 0.00234 -0.00450 -0.00215 -3.13848 D77 3.13837 -0.00043 -0.00225 -0.00791 -0.01015 3.12822 D78 -0.00213 -0.00034 -0.00143 -0.00672 -0.00815 -0.01028 D79 0.00500 -0.00006 -0.00026 -0.00194 -0.00220 0.00280 D80 -3.13551 0.00002 0.00055 -0.00075 -0.00019 -3.13570 D81 0.00072 0.00007 0.00063 0.00162 0.00225 0.00297 D82 3.14145 0.00011 0.00051 0.00256 0.00307 -3.13867 D83 3.13941 -0.00014 -0.00228 0.00046 -0.00180 3.13761 D84 -0.00305 -0.00010 -0.00239 0.00140 -0.00098 -0.00403 D85 0.00449 0.00004 0.00077 0.00007 0.00084 0.00532 D86 3.13850 0.00005 0.00040 0.00094 0.00133 3.13983 D87 -3.13495 -0.00001 -0.00121 0.00170 0.00050 -3.13446 D88 -0.00094 0.00000 -0.00158 0.00258 0.00100 0.00006 D89 -3.08808 -0.00010 0.00179 -0.00710 -0.00532 -3.09340 D90 0.05254 -0.00008 0.00277 -0.00820 -0.00543 0.04711 D91 0.05126 -0.00005 0.00385 -0.00881 -0.00497 0.04630 D92 -3.09130 -0.00003 0.00483 -0.00991 -0.00508 -3.09638 D93 -3.14152 -0.00002 -0.00071 0.00089 0.00018 -3.14134 D94 -0.00148 -0.00006 0.00040 -0.00253 -0.00214 -0.00362 D95 -0.00103 -0.00010 -0.00153 -0.00031 -0.00184 -0.00287 D96 3.13901 -0.00014 -0.00042 -0.00374 -0.00416 3.13485 D97 3.13880 0.00001 0.00054 -0.00077 -0.00024 3.13856 D98 -0.00123 0.00005 -0.00058 0.00268 0.00210 0.00087 D99 -0.00194 -0.00003 0.00065 -0.00170 -0.00104 -0.00299 D100 3.14122 0.00001 -0.00047 0.00176 0.00130 -3.14067 D101 -3.14097 0.00002 0.00069 -0.00067 0.00002 -3.14095 D102 0.00508 0.00000 0.00121 -0.00190 -0.00070 0.00438 D103 0.00158 -0.00000 -0.00027 0.00041 0.00014 0.00172 D104 -3.13556 -0.00001 0.00024 -0.00082 -0.00058 -3.13614 D105 -3.14146 -0.00002 -0.00085 0.00087 0.00001 -3.14145 D106 0.00071 -0.00001 0.00015 -0.00066 -0.00050 0.00021 D107 -0.00081 -0.00000 0.00010 -0.00020 -0.00010 -0.00091 D108 3.14136 0.00000 0.00110 -0.00172 -0.00062 3.14074 D109 -0.00131 0.00000 0.00025 -0.00031 -0.00006 -0.00137 D110 -3.14046 -0.00000 0.00017 -0.00040 -0.00023 -3.14069 D111 3.13588 0.00002 -0.00026 0.00092 0.00066 3.13654 D112 -0.00326 0.00001 -0.00034 0.00082 0.00048 -0.00278 D113 -0.00022 0.00000 0.00009 -0.00010 -0.00001 -0.00023 D114 -3.14158 0.00001 0.00036 -0.00043 -0.00007 3.14153 D115 3.14079 -0.00000 -0.00094 0.00145 0.00052 3.14131 D116 -0.00058 0.00000 -0.00067 0.00112 0.00046 -0.00012 D117 0.00025 -0.00000 -0.00005 -0.00000 -0.00005 0.00020 D118 -3.14001 -0.00001 -0.00036 0.00037 0.00001 -3.14000 D119 3.13941 0.00000 0.00003 0.00008 0.00012 3.13953 D120 -0.00085 0.00000 -0.00028 0.00046 0.00018 -0.00067 D121 0.00051 0.00000 -0.00012 0.00021 0.00009 0.00060 D122 3.14077 0.00001 0.00019 -0.00017 0.00002 3.14079 D123 -3.14131 -0.00000 -0.00038 0.00053 0.00015 -3.14116 D124 -0.00105 0.00000 -0.00007 0.00015 0.00008 -0.00097 Item Value Threshold Converged? Maximum Force 0.001767 0.000002 NO RMS Force 0.000378 0.000001 NO Maximum Displacement 0.275791 0.000006 NO RMS Displacement 0.048856 0.000004 NO Predicted change in Energy=-1.696193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769424 -1.447853 2.592004 2 9 0 -3.565144 -0.988794 1.731038 3 9 0 -6.950757 -0.999172 -1.510861 4 8 0 -0.807319 0.392719 -1.206343 5 7 0 -2.269394 1.996969 0.854010 6 7 0 1.604255 -1.017458 0.195784 7 7 0 -2.050162 2.793287 -0.228730 8 7 0 -3.954090 3.404785 0.838610 9 7 0 8.803502 0.593558 -1.722745 10 6 0 -1.522586 -0.144519 -0.113319 11 6 0 -0.839630 -1.497565 0.255229 12 6 0 -1.431254 0.836548 1.078048 13 6 0 -2.985549 -0.388813 -0.488745 14 6 0 -0.761042 -2.421590 -0.955756 15 6 0 0.521124 -1.301386 0.859208 16 6 0 -3.941147 -0.799032 0.441058 17 6 0 -3.439188 -0.190272 -1.795415 18 6 0 2.696014 -0.892579 1.028534 19 6 0 -5.274625 -1.011187 0.133126 20 6 0 -4.766472 -0.392272 -2.158969 21 6 0 -3.410702 2.368122 1.461963 22 6 0 2.425717 -1.089260 2.363770 23 6 0 -5.662395 -0.801344 -1.182478 24 6 0 4.005066 -0.575947 0.454568 25 6 0 -3.090095 3.617348 -0.184802 26 6 0 5.156083 -0.495352 1.256138 27 6 0 4.128666 -0.346548 -0.926016 28 6 0 6.388106 -0.194755 0.703977 29 6 0 5.355793 -0.045820 -1.491245 30 6 0 6.497940 0.032982 -0.678564 31 6 0 7.762719 0.340640 -1.252608 32 1 0 -1.476419 -1.958342 1.017763 33 1 0 -0.393823 1.165458 1.186561 34 1 0 -1.753855 0.376236 2.012563 35 1 0 -0.117968 -1.989328 -1.723959 36 1 0 -1.753365 -2.583841 -1.383914 37 1 0 -0.349945 -3.391502 -0.667924 38 1 0 -1.063359 1.329647 -1.280136 39 1 0 -2.717477 0.126109 -2.540678 40 1 0 -5.980077 -1.324668 0.892445 41 1 0 -5.106279 -0.237616 -3.176456 42 1 0 -3.786537 1.868465 2.344094 43 1 0 3.100787 -1.048854 3.206905 44 1 0 -3.216227 4.401791 -0.917936 45 1 0 5.090752 -0.672858 2.324754 46 1 0 3.242880 -0.408617 -1.548094 47 1 0 7.269856 -0.136155 1.332979 48 1 0 5.439796 0.129454 -2.558660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443026 0.000000 3 F 8.754200 4.687472 0.000000 4 O 4.505692 4.259387 6.306498 0.000000 5 N 4.911398 3.370894 6.040251 2.992713 0.000000 6 N 2.573724 5.392635 8.723600 3.125739 4.952291 7 N 5.821845 4.521062 6.327910 2.874564 1.361804 8 N 6.995289 4.500138 5.821930 4.812124 2.195538 9 N 9.345096 12.938928 15.835983 9.626780 11.455053 10 C 3.777666 2.878627 5.669974 1.412421 2.465647 11 C 2.837612 3.140905 6.380701 2.389646 3.822895 12 C 3.514760 2.883012 6.366885 2.409299 1.448877 13 C 4.971157 2.371360 4.140065 2.422895 2.829810 14 C 3.984607 4.139414 6.375263 2.825822 5.007398 15 C 1.756612 4.189915 7.844588 2.983497 4.320435 16 C 5.218910 1.356996 3.592742 3.735649 3.283734 17 C 6.208331 3.617923 3.614749 2.759278 3.629310 18 C 2.542540 6.301179 9.975975 4.349714 5.747626 19 C 6.539671 2.340118 2.347819 4.870518 4.312783 20 C 7.371034 4.114751 2.357854 4.147119 4.584966 21 C 5.771665 3.371222 5.719121 4.218967 1.345343 22 C 1.709966 6.025019 10.145892 5.039294 5.817924 23 C 7.485518 3.594742 1.344191 4.999811 4.846679 24 C 3.974698 7.688166 11.138765 5.182277 6.793254 25 C 6.947143 5.011253 6.162418 4.080790 2.092441 26 C 4.683436 8.748075 12.429228 6.512653 7.842900 27 C 4.987368 8.164994 11.114026 4.998904 7.042423 28 C 6.058422 10.037556 13.545400 7.467837 8.931879 29 C 6.298682 9.531811 12.343437 6.185260 8.235088 30 C 6.760575 10.397878 13.513901 7.333128 9.114393 31 C 8.178381 11.789402 14.776609 8.570321 10.383860 32 H 2.789740 2.410717 6.105925 3.304819 4.037339 33 H 3.187132 3.872278 7.413170 2.548351 2.078405 34 H 3.167016 2.285461 6.427601 3.355229 2.057863 35 H 4.439392 4.982077 6.907447 2.533234 5.212017 36 H 4.843847 3.940767 5.435088 3.128329 5.124296 37 H 3.957005 4.676059 7.071386 3.849599 5.919137 38 H 5.105592 4.549865 6.335463 0.974083 2.540555 39 H 6.401582 4.495454 4.499716 2.345257 3.901897 40 H 6.961282 2.578362 2.612288 5.840527 4.980353 41 H 8.322481 5.198352 2.599284 4.770715 5.411648 42 H 5.640586 2.930663 5.752939 4.864069 2.130396 43 H 2.443881 6.827622 11.103753 6.068623 6.606965 44 H 7.900850 6.016412 6.593078 4.686008 3.133601 45 H 4.398398 8.681984 12.641849 6.956388 7.966354 46 H 4.933397 7.578820 10.210798 4.142831 6.476273 47 H 6.749911 10.875783 14.527837 8.483432 9.786567 48 H 7.129488 10.036978 12.485891 6.397227 8.635134 6 7 8 9 10 6 N 0.000000 7 N 5.296862 0.000000 8 N 7.131946 2.266734 0.000000 9 N 7.622682 11.174655 13.312388 0.000000 10 C 3.261089 2.987032 4.406352 10.476788 0.000000 11 C 2.491307 4.484531 5.837228 10.063557 1.559804 12 C 3.664703 2.433011 3.608028 10.613846 1.546023 13 C 4.682956 3.326908 4.134166 11.894096 1.529995 14 C 2.981990 5.420825 6.882002 10.057828 2.544544 15 C 1.301507 4.955953 6.494306 8.880038 2.541830 16 C 5.555120 4.114511 4.222593 13.001824 2.566157 17 C 5.485018 3.644931 4.486384 12.267972 2.550472 18 C 1.378770 6.139422 7.920055 6.861454 4.433960 19 C 6.879169 5.000213 4.662868 14.290316 3.858711 20 C 6.820695 4.609984 4.905414 13.612727 3.843028 21 C 6.181841 2.211398 1.326088 12.746695 3.515660 22 C 2.319508 6.467512 7.951382 7.759357 4.755796 23 C 7.399359 5.184519 4.969369 14.543033 4.325799 24 C 2.454749 6.963076 8.907406 5.397538 5.573469 25 C 6.607813 1.327579 1.356112 12.367952 4.076007 26 C 3.743318 8.059153 9.918702 4.833542 6.826647 27 C 2.842745 6.965822 9.083905 4.834529 5.712962 28 C 4.880607 9.000150 10.951521 3.513482 7.952958 29 C 4.226604 8.031354 10.198471 3.514128 7.015733 30 C 5.080950 8.993980 11.086739 2.592330 8.042378 31 C 6.470621 10.166436 12.290068 1.169712 9.367510 32 H 3.324375 4.945797 5.910506 10.940720 2.138090 33 H 3.120749 2.719620 4.220326 9.663432 2.163292 34 H 4.064477 3.309582 3.923176 11.200783 2.200919 35 H 2.756084 5.370521 7.097820 9.287838 2.823196 36 H 4.027730 5.507817 6.756215 11.029873 2.760066 37 H 3.193897 6.429249 7.838942 10.038871 3.496508 38 H 3.847520 2.054624 4.141450 9.904175 1.935335 39 H 5.241501 3.592249 4.868112 11.559432 2.719021 40 H 7.622455 5.801623 5.145411 15.135159 4.719486 41 H 7.550590 5.216830 5.542145 14.010215 4.715330 42 H 6.481082 3.238783 2.157507 13.291864 3.900828 43 H 3.362655 7.286831 8.672659 7.714915 5.763443 44 H 7.337961 2.102855 2.150329 12.634249 4.917801 45 H 4.099625 8.338290 10.032196 5.636539 7.068208 46 H 2.469188 6.325283 8.487330 5.652908 4.983773 47 H 5.845420 9.893598 11.779627 3.495998 8.910604 48 H 4.859397 8.283963 10.512579 3.496951 7.384410 11 12 13 14 15 11 C 0.000000 12 C 2.544629 0.000000 13 C 2.527409 2.524318 0.000000 14 C 1.525281 3.898847 3.049379 0.000000 15 C 1.501642 2.903521 3.866073 2.488554 0.000000 16 C 3.184633 3.062751 1.394985 3.833647 4.509886 17 C 3.559755 3.652799 1.397352 3.585565 4.895474 18 C 3.669440 4.475117 5.902209 4.269253 2.219446 19 C 4.463256 4.367895 2.452335 4.852559 5.848258 20 C 4.740265 4.807489 2.441587 4.648582 6.155855 21 C 4.796890 2.532059 3.403926 5.983929 5.411826 22 C 3.908343 4.498671 6.157050 4.790593 2.436427 23 C 5.080431 5.069045 2.795881 5.167190 6.531036 24 C 4.935605 5.651323 7.056455 5.302000 3.581599 25 C 5.605404 3.475541 4.019034 6.518253 6.190703 26 C 6.160749 6.722997 8.327193 6.604184 4.721238 27 C 5.234897 6.027329 7.127765 5.311867 4.136798 28 C 7.357911 7.895943 9.451225 7.669669 5.972454 29 C 6.598561 7.310530 8.408367 6.583821 5.520426 30 C 7.553441 8.161098 9.494762 7.667763 6.314080 31 C 8.924852 9.497738 10.800039 8.965073 7.719891 32 H 1.095114 2.795905 2.647728 2.149684 2.108770 33 H 2.856189 1.093719 3.455351 4.194196 2.651340 34 H 2.726749 1.090540 2.891179 4.198145 3.052895 35 H 2.163288 4.190649 3.508621 1.091115 2.748537 36 H 2.168340 4.226591 2.671657 1.092862 3.442323 37 H 2.163100 4.700432 3.999332 1.092052 2.731205 38 H 3.224986 2.437114 2.697076 3.777354 3.742956 39 H 3.738946 3.905671 2.132471 3.581952 4.907698 40 H 5.182676 5.039553 3.427931 5.644237 6.501328 41 H 5.618561 5.723673 3.426973 5.346245 7.006130 42 H 4.937385 2.866196 3.709699 6.200581 5.550566 43 H 4.943745 5.350343 7.151012 5.841736 3.497158 44 H 6.467374 4.458815 4.815319 7.251751 7.046436 45 H 6.335022 6.809489 8.557049 6.932770 4.839873 46 H 4.593983 5.504052 6.317906 4.520434 3.741671 47 H 8.293295 8.759021 10.419013 8.657762 6.864955 48 H 7.070810 7.806213 8.691351 6.894021 6.158121 16 17 18 19 20 16 C 0.000000 17 C 2.371573 0.000000 18 C 6.663766 6.790333 0.000000 19 C 1.384917 2.786037 8.021652 0.000000 20 C 2.758034 1.390920 8.130140 2.427956 0.000000 21 C 3.369642 4.142065 6.936282 4.081636 4.750688 22 C 6.657177 7.245971 1.376443 8.017302 8.524584 23 C 2.366129 2.385739 8.646380 1.387520 1.386922 24 C 7.949356 7.786404 1.464005 9.295452 9.154463 25 C 4.540969 4.148964 7.435770 5.128020 4.773324 26 C 9.138719 9.125992 2.502306 10.503662 10.494317 27 C 8.197287 7.619231 2.484131 9.486064 8.980297 28 C 10.350254 10.140152 3.771451 11.705201 11.517816 29 C 9.525451 8.801425 3.760414 10.797051 10.150179 30 C 10.531872 10.002185 4.269132 11.846620 11.369231 31 C 11.880565 11.227610 5.691743 13.180290 12.583293 32 H 2.784147 3.859080 4.306410 4.013235 4.834113 33 H 4.122924 4.472631 3.715855 5.446994 5.721813 34 H 2.938560 4.202615 4.730701 4.225287 5.202706 35 H 4.552011 3.777858 4.086267 5.567462 4.934410 36 H 3.361913 2.956435 5.336407 4.144143 3.805588 37 H 4.565903 4.589393 4.289575 5.528115 5.542950 38 H 3.971832 2.867094 4.939750 5.021113 4.177367 39 H 3.353208 1.084611 6.563755 3.870617 2.147744 40 H 2.153434 3.868794 8.687910 1.082820 3.413697 41 H 3.841760 2.165342 8.887445 3.402952 1.083821 42 H 3.280395 4.636225 7.167812 3.923670 5.133106 43 H 7.569753 8.278384 2.221162 8.921719 9.545547 44 H 5.424107 4.680461 8.171517 5.885751 5.189072 45 H 9.227103 9.485175 2.731892 10.599940 10.832698 46 H 7.464543 6.690208 2.678115 8.702729 8.032631 47 H 11.265945 11.156764 4.645955 12.632075 12.535249 48 H 9.892547 8.917462 4.630427 11.106106 10.227407 21 22 23 24 25 21 C 0.000000 22 C 6.843284 0.000000 23 C 4.701989 8.836080 0.000000 24 C 8.042140 2.530392 9.807677 0.000000 25 C 2.091695 7.685802 5.209311 8.266428 0.000000 26 C 9.035024 3.005741 11.094140 1.404938 9.326846 27 C 8.361456 3.778140 9.804972 1.404961 8.268759 28 C 10.156748 4.388118 12.212339 2.426189 10.254675 29 C 9.560335 4.953307 11.048376 2.427280 9.298313 30 C 10.402688 5.205595 12.199335 2.805210 10.248019 31 C 11.675826 6.603513 13.473779 4.227829 11.386861 32 H 4.759943 4.218258 4.868480 5.681099 5.927768 33 H 3.259419 3.797285 6.102336 4.787330 3.893878 34 H 2.648758 4.442954 5.183789 6.041454 4.137482 35 H 6.322940 4.897957 5.696067 4.872683 6.529729 36 H 5.947077 5.808926 4.300975 6.369551 6.455963 37 H 6.861335 4.711240 5.932605 5.305984 7.540942 38 H 3.756004 5.594892 5.069694 5.685897 3.246689 39 H 4.639862 7.209935 3.373043 7.393035 4.228208 40 H 4.534615 8.536837 2.163353 10.022745 5.825459 41 H 5.583886 9.388842 2.145461 9.814042 5.279747 42 H 1.081232 6.880452 4.804522 8.381798 3.152608 43 H 7.557780 1.080847 9.804147 2.935425 8.461923 44 H 3.136487 8.529523 5.755548 8.877428 1.081086 45 H 9.070098 2.697652 11.311381 2.164647 9.572355 46 H 7.812867 4.053851 8.921426 2.149322 7.627158 47 H 10.970978 5.043473 13.191403 3.409380 11.122995 48 H 9.975388 5.899174 11.225814 3.411097 9.516283 26 27 28 29 30 26 C 0.000000 27 C 2.416511 0.000000 28 C 1.383156 2.790160 0.000000 29 C 2.791071 1.384111 2.430402 0.000000 30 C 2.413045 2.412206 1.405470 1.403980 0.000000 31 C 3.713117 3.712847 2.450394 2.449406 1.422619 32 H 6.796121 6.147612 8.065944 7.525422 8.392455 33 H 5.793495 5.215558 6.933803 6.457238 7.228941 34 H 7.005647 6.615263 8.266193 7.937373 8.686317 35 H 6.239276 4.622698 7.172473 5.813212 6.996630 36 H 7.685840 6.309788 8.737881 7.549383 8.685005 37 H 6.511993 5.421836 7.583049 6.665350 7.656418 38 H 6.960228 5.467371 7.860333 6.568256 7.695224 39 H 8.763274 7.049837 9.671731 8.143006 9.402130 40 H 11.172919 10.317471 12.421118 11.654157 12.649593 41 H 11.181699 9.505816 12.131796 10.598663 11.873103 42 H 9.313524 8.845922 10.510481 10.097352 10.875473 43 H 2.887230 4.316342 4.219075 5.306952 5.273318 44 H 9.940029 8.746098 10.770425 9.674164 10.654052 45 H 1.085227 3.405818 2.130406 3.876244 3.390915 46 H 3.395819 1.084181 3.874275 2.144587 3.398015 47 H 2.145451 3.874842 1.084693 3.412922 2.161196 48 H 3.876024 2.147363 3.413093 1.084967 2.159569 31 32 33 34 35 31 C 0.000000 32 H 9.787828 0.000000 33 H 8.553306 3.310383 0.000000 34 H 10.061202 2.552812 1.776187 0.000000 35 H 8.231412 3.059966 4.301150 4.715254 0.000000 36 H 9.956188 2.497198 4.744780 4.505343 1.773020 37 H 8.949081 2.482827 4.920053 4.832372 1.770626 38 H 8.881359 4.032597 2.561217 3.496806 3.479417 39 H 10.561233 4.306699 4.513526 4.660808 3.449572 40 H 14.008531 4.549745 6.123191 4.691343 6.453810 41 H 13.024848 5.807603 6.573566 6.208178 5.482835 42 H 12.192449 4.662644 3.653028 2.543317 6.700002 43 H 6.599360 5.154642 4.604049 5.198546 5.963078 44 H 11.710773 6.872056 4.782125 5.189553 7.148096 45 H 4.578657 6.818242 5.895375 6.931572 6.727253 46 H 4.591039 5.590801 4.814733 6.185599 3.718182 47 H 2.674978 8.939634 7.774806 9.063759 8.207257 48 H 2.673265 8.061248 7.009357 8.526757 6.006222 36 37 38 39 40 36 H 0.000000 37 H 1.770464 0.000000 38 H 3.975207 4.813836 0.000000 39 H 3.100233 4.635299 2.402827 0.000000 40 H 4.963107 6.197172 5.994966 4.953347 0.000000 41 H 4.467663 6.233974 4.732604 2.498576 4.301298 42 H 6.152631 6.967759 4.565202 5.295252 4.137028 43 H 6.855260 5.692965 6.567414 8.262411 9.375228 44 H 7.152353 8.307436 3.768832 4.600381 6.611254 45 H 8.015485 6.778520 7.407992 9.234674 11.182111 46 H 5.451699 4.751915 4.651565 6.066054 9.584275 47 H 9.736076 8.524216 8.855474 10.715447 13.310423 48 H 7.777117 7.035134 6.735437 8.157293 12.018240 41 42 43 44 45 41 H 0.000000 42 H 6.054235 0.000000 43 H 10.428870 7.529305 0.000000 44 H 5.495207 4.169392 9.307444 0.000000 45 H 11.594489 9.233902 2.208964 10.260263 0.000000 46 H 8.508188 8.351463 4.800012 8.078192 4.299233 47 H 13.172471 11.282051 4.661089 11.645493 2.453602 48 H 10.570530 10.591807 6.332544 9.791403 4.961176 46 47 48 46 H 0.000000 47 H 4.958967 0.000000 48 H 2.477338 4.308657 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2944922 0.0604447 0.0592820 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.1304601305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.004027 0.008565 0.005410 Rot= 1.000000 -0.000369 -0.000088 0.000539 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1632 1468. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1632 1468. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28982872 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000362680 -0.000001678 -0.000131123 2 9 -0.000153365 -0.000682826 0.000079621 3 9 0.000011595 -0.000058446 0.000030510 4 8 -0.000056630 0.000114066 0.000216540 5 7 0.000440641 0.000991769 -0.000587383 6 7 0.000372712 0.000096461 0.000144795 7 7 0.001137199 -0.001153969 -0.000580848 8 7 -0.000807046 0.000191689 0.000483041 9 7 -0.000418692 -0.000103050 0.000083946 10 6 -0.000272504 -0.000174883 0.000389548 11 6 0.000014078 0.000681193 -0.000842020 12 6 0.000410866 0.000256638 -0.000062330 13 6 0.000007252 0.000239440 -0.000600696 14 6 0.000111089 0.000251169 0.000077766 15 6 0.000367356 0.000044974 0.000346882 16 6 0.000054248 -0.000033341 -0.000177722 17 6 0.000437760 -0.000361009 0.000497563 18 6 -0.000256464 0.000044187 -0.000545472 19 6 -0.000189096 0.000002165 -0.000239118 20 6 -0.000228916 -0.000088040 0.000174764 21 6 -0.000041672 0.001304207 -0.001073601 22 6 -0.000107390 -0.000097807 0.000119026 23 6 0.000055655 0.000128441 -0.000042051 24 6 -0.000008926 0.000018091 -0.000392151 25 6 -0.000088059 -0.001450757 0.001757519 26 6 -0.000290290 0.000089319 -0.000482249 27 6 -0.000365594 -0.000254319 0.000824955 28 6 -0.000241334 0.000030823 -0.000588722 29 6 0.000324340 -0.000031899 0.000594276 30 6 -0.000028363 -0.000037548 0.000081049 31 6 0.000994208 0.000248878 -0.000184034 32 1 -0.000508763 -0.000128867 0.000388600 33 1 0.000093261 -0.000042595 -0.000152473 34 1 0.000201134 0.000191766 -0.000068208 35 1 -0.000019484 0.000057115 0.000052659 36 1 -0.000092290 0.000029076 0.000010946 37 1 0.000095465 -0.000055834 -0.000017777 38 1 -0.000309819 -0.000361724 0.000201551 39 1 0.000214250 0.000074877 0.000004243 40 1 0.000007897 0.000024788 -0.000058766 41 1 0.000013491 0.000010709 0.000115617 42 1 -0.000259065 0.000063874 -0.000054502 43 1 -0.000081926 0.000006874 -0.000055601 44 1 -0.000042631 -0.000069365 0.000147727 45 1 -0.000052024 -0.000019288 0.000132392 46 1 -0.000320208 -0.000042233 0.000050447 47 1 0.000117718 0.000043787 -0.000158238 48 1 0.000121016 0.000013101 0.000089100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757519 RMS 0.000397043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531561 RMS 0.000371563 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.80D-05 DEPred=-1.70D-04 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.63D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00243 0.00262 0.00437 0.00709 0.00756 Eigenvalues --- 0.01056 0.01194 0.01261 0.01439 0.01594 Eigenvalues --- 0.01672 0.01707 0.01758 0.01770 0.01801 Eigenvalues --- 0.01952 0.02044 0.02046 0.02121 0.02128 Eigenvalues --- 0.02148 0.02165 0.02171 0.02172 0.02185 Eigenvalues --- 0.02208 0.02212 0.02215 0.02229 0.02235 Eigenvalues --- 0.02257 0.02260 0.02271 0.02332 0.02420 Eigenvalues --- 0.02467 0.02521 0.02552 0.03816 0.04606 Eigenvalues --- 0.04874 0.05279 0.05371 0.05641 0.05677 Eigenvalues --- 0.05835 0.06449 0.07030 0.09222 0.12552 Eigenvalues --- 0.13889 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16148 0.16878 Eigenvalues --- 0.16949 0.18275 0.19551 0.21506 0.22035 Eigenvalues --- 0.22269 0.22554 0.23307 0.23629 0.23852 Eigenvalues --- 0.23897 0.24446 0.24648 0.24763 0.24848 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26246 0.26807 0.28408 0.28679 0.29473 Eigenvalues --- 0.29799 0.30697 0.32465 0.33099 0.34233 Eigenvalues --- 0.34321 0.34448 0.34553 0.34716 0.34872 Eigenvalues --- 0.35201 0.35357 0.35378 0.35416 0.35472 Eigenvalues --- 0.35567 0.35665 0.35760 0.35896 0.35932 Eigenvalues --- 0.36501 0.38484 0.41404 0.41556 0.42224 Eigenvalues --- 0.42567 0.43002 0.43798 0.45017 0.45449 Eigenvalues --- 0.46675 0.46718 0.46879 0.47075 0.47278 Eigenvalues --- 0.47586 0.47987 0.48400 0.49191 0.50970 Eigenvalues --- 0.51900 0.52640 0.54585 0.55318 0.58688 Eigenvalues --- 0.60762 0.63972 1.21958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.60329093D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45858 0.38234 0.15909 Iteration 1 RMS(Cart)= 0.02374496 RMS(Int)= 0.00012691 Iteration 2 RMS(Cart)= 0.00022905 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31952 -0.00031 0.00172 -0.00258 -0.00086 3.31865 R2 3.23137 0.00015 0.00166 -0.00172 -0.00006 3.23131 R3 2.56435 0.00013 0.00153 -0.00174 -0.00021 2.56414 R4 2.54015 -0.00001 -0.00208 0.00248 0.00040 2.54055 R5 2.66909 -0.00060 -0.00197 0.00151 -0.00046 2.66863 R6 1.84075 -0.00028 -0.00013 -0.00002 -0.00015 1.84060 R7 2.57344 -0.00131 -0.00058 -0.00063 -0.00121 2.57223 R8 2.73798 -0.00030 -0.00118 0.00123 0.00006 2.73804 R9 2.54233 0.00059 0.00133 -0.00091 0.00042 2.54275 R10 2.45949 -0.00023 -0.00172 0.00184 0.00012 2.45962 R11 2.60550 -0.00078 -0.00110 0.00043 -0.00067 2.60483 R12 2.50876 0.00035 0.00041 -0.00011 0.00030 2.50907 R13 2.50594 -0.00120 -0.00200 0.00122 -0.00078 2.50516 R14 2.56268 -0.00035 -0.00082 0.00045 -0.00036 2.56232 R15 2.21044 -0.00043 -0.00051 0.00042 -0.00009 2.21035 R16 2.94760 -0.00114 0.00012 -0.00240 -0.00228 2.94532 R17 2.92156 0.00008 0.00030 -0.00060 -0.00030 2.92126 R18 2.89127 -0.00005 -0.00030 0.00037 0.00007 2.89134 R19 2.88236 -0.00027 -0.00032 -0.00001 -0.00033 2.88203 R20 2.83769 -0.00024 -0.00049 0.00010 -0.00039 2.83730 R21 2.06946 0.00062 0.00120 -0.00074 0.00047 2.06993 R22 2.06683 0.00006 0.00027 -0.00021 0.00006 2.06689 R23 2.06082 -0.00020 0.00016 -0.00023 -0.00008 2.06075 R24 2.63614 0.00036 -0.00052 0.00104 0.00052 2.63666 R25 2.64061 -0.00068 -0.00050 -0.00009 -0.00059 2.64002 R26 2.06191 -0.00003 -0.00034 0.00044 0.00010 2.06201 R27 2.06521 0.00007 0.00022 -0.00019 0.00002 2.06523 R28 2.06368 0.00008 0.00012 -0.00001 0.00011 2.06379 R29 2.61711 0.00020 -0.00013 0.00038 0.00025 2.61737 R30 2.62846 0.00012 -0.00029 0.00047 0.00018 2.62864 R31 2.04962 0.00016 0.00026 -0.00015 0.00011 2.04973 R32 2.60110 0.00028 0.00001 0.00031 0.00033 2.60143 R33 2.76657 -0.00018 0.00006 -0.00036 -0.00030 2.76627 R34 2.62203 -0.00027 0.00028 -0.00066 -0.00038 2.62165 R35 2.04623 -0.00005 -0.00000 -0.00008 -0.00008 2.04615 R36 2.62090 -0.00030 0.00013 -0.00051 -0.00038 2.62052 R37 2.04812 -0.00011 0.00000 -0.00018 -0.00018 2.04795 R38 2.04323 0.00001 0.00035 -0.00041 -0.00006 2.04317 R39 2.04250 -0.00009 0.00001 -0.00016 -0.00015 2.04236 R40 2.65495 -0.00030 -0.00091 0.00073 -0.00018 2.65477 R41 2.65499 -0.00094 -0.00072 -0.00032 -0.00104 2.65395 R42 2.04296 -0.00014 0.00000 -0.00027 -0.00027 2.04269 R43 2.61379 0.00034 0.00015 0.00022 0.00037 2.61416 R44 2.05078 0.00014 0.00061 -0.00052 0.00008 2.05086 R45 2.61559 0.00050 0.00023 0.00031 0.00054 2.61613 R46 2.04881 0.00024 0.00027 0.00004 0.00032 2.04912 R47 2.65595 -0.00058 -0.00069 0.00012 -0.00057 2.65538 R48 2.04977 0.00001 0.00025 -0.00029 -0.00004 2.04973 R49 2.65314 -0.00027 -0.00054 0.00032 -0.00022 2.65291 R50 2.05029 -0.00008 0.00021 -0.00038 -0.00017 2.05012 R51 2.68836 0.00058 0.00117 -0.00062 0.00054 2.68891 A1 1.55856 -0.00033 -0.00109 0.00071 -0.00038 1.55818 A2 1.86646 -0.00071 0.00006 -0.00207 -0.00201 1.86444 A3 2.09226 -0.00103 -0.00120 -0.00029 -0.00149 2.09077 A4 1.91191 0.00039 -0.00036 0.00087 0.00051 1.91243 A5 2.26767 0.00063 0.00129 -0.00074 0.00055 2.26822 A6 1.95074 -0.00001 0.00118 -0.00163 -0.00045 1.95029 A7 1.78294 -0.00127 -0.00082 -0.00185 -0.00267 1.78027 A8 1.78873 -0.00125 -0.00046 -0.00290 -0.00336 1.78537 A9 1.86614 0.00047 0.00099 -0.00305 -0.00206 1.86408 A10 1.90187 -0.00079 -0.00108 -0.00185 -0.00293 1.89893 A11 1.93378 -0.00036 -0.00126 0.00048 -0.00077 1.93301 A12 1.92039 -0.00006 0.00065 0.00018 0.00082 1.92121 A13 1.91573 -0.00062 -0.00270 0.00388 0.00118 1.91691 A14 1.92506 0.00134 0.00332 0.00023 0.00355 1.92860 A15 1.93957 0.00001 -0.00143 0.00120 -0.00023 1.93934 A16 1.95894 -0.00018 -0.00050 -0.00090 -0.00139 1.95755 A17 1.84929 -0.00003 -0.00044 0.00090 0.00046 1.84975 A18 1.93028 0.00003 -0.00047 0.00010 -0.00036 1.92991 A19 1.90486 0.00007 0.00207 -0.00104 0.00103 1.90589 A20 1.87741 0.00010 0.00095 -0.00032 0.00064 1.87805 A21 1.93361 -0.00045 0.00041 -0.00141 -0.00100 1.93261 A22 1.89990 0.00000 -0.00021 -0.00077 -0.00098 1.89891 A23 1.87491 0.00030 0.00149 -0.00011 0.00138 1.87629 A24 1.90003 -0.00020 -0.00290 0.00152 -0.00138 1.89866 A25 1.95522 0.00042 0.00122 0.00047 0.00169 1.95691 A26 1.89917 -0.00007 -0.00000 0.00026 0.00026 1.89943 A27 2.13935 0.00131 0.00197 -0.00034 0.00163 2.14098 A28 2.11436 -0.00122 -0.00189 0.00048 -0.00140 2.11296 A29 2.02937 -0.00009 -0.00002 -0.00017 -0.00019 2.02918 A30 1.92767 -0.00011 -0.00277 0.00296 0.00018 1.92785 A31 1.93286 -0.00008 0.00006 -0.00025 -0.00019 1.93267 A32 1.92643 0.00007 0.00070 -0.00051 0.00019 1.92662 A33 1.89456 0.00007 0.00078 -0.00091 -0.00013 1.89443 A34 1.89184 0.00001 0.00051 -0.00069 -0.00018 1.89166 A35 1.88937 0.00004 0.00080 -0.00068 0.00012 1.88949 A36 1.98600 0.00036 0.00005 0.00066 0.00071 1.98672 A37 2.11059 0.00006 0.00069 -0.00080 -0.00010 2.11048 A38 2.18660 -0.00042 -0.00075 0.00014 -0.00061 2.18599 A39 2.07708 0.00051 0.00020 0.00067 0.00087 2.07795 A40 2.04512 -0.00035 -0.00014 -0.00051 -0.00065 2.04447 A41 2.16088 -0.00015 -0.00002 -0.00017 -0.00018 2.16069 A42 2.13361 0.00015 -0.00007 0.00031 0.00023 2.13384 A43 2.05778 -0.00024 -0.00249 0.00261 0.00012 2.05790 A44 2.09178 0.00009 0.00256 -0.00292 -0.00035 2.09143 A45 2.00145 -0.00005 -0.00050 0.00049 -0.00001 2.00144 A46 2.08383 -0.00060 -0.00156 0.00053 -0.00103 2.08281 A47 2.19791 0.00065 0.00206 -0.00102 0.00103 2.19894 A48 2.04513 0.00010 0.00059 -0.00046 0.00013 2.04526 A49 2.11265 -0.00002 0.00030 -0.00035 -0.00005 2.11260 A50 2.12540 -0.00008 -0.00089 0.00081 -0.00008 2.12532 A51 2.06602 0.00009 0.00075 -0.00073 0.00002 2.06604 A52 2.12215 -0.00002 0.00060 -0.00073 -0.00013 2.12202 A53 2.09501 -0.00006 -0.00135 0.00146 0.00011 2.09512 A54 1.92929 0.00060 0.00062 0.00107 0.00169 1.93099 A55 2.13658 -0.00005 -0.00037 0.00044 0.00008 2.13665 A56 2.21722 -0.00054 -0.00021 -0.00158 -0.00178 2.21544 A57 1.92800 0.00003 0.00036 -0.00024 0.00012 1.92812 A58 2.10446 -0.00004 0.00059 -0.00090 -0.00031 2.10415 A59 2.25071 0.00001 -0.00095 0.00114 0.00019 2.25090 A60 2.06831 -0.00001 0.00046 -0.00055 -0.00009 2.06821 A61 2.08352 0.00010 0.00077 -0.00067 0.00011 2.08363 A62 2.13135 -0.00009 -0.00123 0.00122 -0.00001 2.13134 A63 2.11915 0.00067 0.00140 -0.00014 0.00126 2.12041 A64 2.09350 -0.00050 -0.00142 0.00060 -0.00083 2.09267 A65 2.07054 -0.00017 0.00003 -0.00046 -0.00043 2.07011 A66 2.01169 0.00153 0.00103 0.00273 0.00376 2.01545 A67 2.11689 -0.00068 -0.00025 -0.00137 -0.00163 2.11527 A68 2.15457 -0.00085 -0.00078 -0.00135 -0.00213 2.15244 A69 2.11117 0.00013 0.00009 0.00017 0.00026 2.11142 A70 2.09798 -0.00011 -0.00080 0.00067 -0.00013 2.09785 A71 2.07403 -0.00002 0.00071 -0.00084 -0.00013 2.07391 A72 2.11152 -0.00002 -0.00083 0.00090 0.00007 2.11159 A73 2.07442 -0.00022 -0.00171 0.00129 -0.00042 2.07400 A74 2.09725 0.00024 0.00254 -0.00219 0.00035 2.09760 A75 2.09153 0.00023 0.00077 -0.00038 0.00039 2.09192 A76 2.09940 0.00009 0.00103 -0.00078 0.00025 2.09965 A77 2.09226 -0.00032 -0.00180 0.00115 -0.00064 2.09162 A78 2.09100 0.00038 0.00158 -0.00096 0.00062 2.09162 A79 2.10076 -0.00006 0.00026 -0.00031 -0.00005 2.10071 A80 2.09142 -0.00032 -0.00184 0.00127 -0.00057 2.09085 A81 2.09062 -0.00055 -0.00163 0.00072 -0.00091 2.08971 A82 2.09607 0.00019 0.00037 0.00002 0.00040 2.09646 A83 2.09649 0.00035 0.00126 -0.00074 0.00052 2.09701 A84 3.13985 0.00021 0.00158 0.00248 0.00405 3.14390 A85 3.14150 0.00003 0.00050 -0.00008 0.00041 3.14192 D1 0.00723 0.00000 -0.00032 0.00051 0.00019 0.00742 D2 -3.13498 0.00006 0.00355 -0.00197 0.00158 -3.13340 D3 -0.00674 -0.00000 0.00030 -0.00065 -0.00035 -0.00709 D4 3.14125 -0.00001 0.00065 -0.00136 -0.00072 3.14053 D5 -2.87367 -0.00026 0.00331 -0.00413 -0.00082 -2.87449 D6 -0.79862 -0.00050 0.00406 -0.00662 -0.00256 -0.80118 D7 1.32246 0.00041 0.00668 -0.00724 -0.00056 1.32191 D8 3.00957 0.00006 -0.00152 0.00182 0.00030 3.00987 D9 0.01367 0.00008 -0.00001 0.00292 0.00291 0.01657 D10 -1.04209 0.00046 0.00204 0.00657 0.00861 -1.03348 D11 1.04665 -0.00006 -0.00141 0.00710 0.00569 1.05234 D12 3.10037 0.00002 -0.00069 0.00693 0.00623 3.10661 D13 1.92014 0.00037 -0.00005 0.00539 0.00533 1.92548 D14 -2.27430 -0.00015 -0.00350 0.00592 0.00242 -2.27189 D15 -0.22058 -0.00007 -0.00279 0.00575 0.00296 -0.21762 D16 -0.02061 -0.00009 0.00027 -0.00323 -0.00296 -0.02357 D17 3.13503 -0.00016 -0.00327 0.00116 -0.00210 3.13293 D18 -2.99731 0.00012 0.00229 -0.00206 0.00023 -2.99708 D19 0.15834 0.00005 -0.00125 0.00233 0.00108 0.15941 D20 -0.00550 -0.00001 0.00023 -0.00020 0.00004 -0.00546 D21 3.13674 -0.00007 -0.00383 0.00240 -0.00143 3.13531 D22 0.00013 0.00000 0.00000 -0.00032 -0.00032 -0.00020 D23 3.14003 0.00001 0.00034 0.00003 0.00038 3.14041 D24 -0.00277 -0.00007 -0.00030 -0.00180 -0.00210 -0.00487 D25 3.12984 -0.00003 -0.00058 -0.00030 -0.00088 3.12896 D26 0.01744 0.00002 -0.00043 0.00192 0.00149 0.01894 D27 -3.13901 0.00010 0.00331 -0.00270 0.00061 -3.13840 D28 -0.00901 0.00003 0.00046 -0.00001 0.00045 -0.00856 D29 -3.14141 -0.00001 0.00074 -0.00154 -0.00080 3.14097 D30 -0.95563 0.00000 0.00173 0.00866 0.01039 -0.94524 D31 1.21617 -0.00008 -0.00033 0.00903 0.00870 1.22487 D32 -3.02265 -0.00007 0.00028 0.00873 0.00901 -3.01364 D33 -3.01862 0.00071 0.00210 0.01252 0.01463 -3.00398 D34 -0.84681 0.00063 0.00004 0.01290 0.01294 -0.83388 D35 1.19755 0.00064 0.00065 0.01259 0.01324 1.21080 D36 1.14302 -0.00051 -0.00070 0.00961 0.00891 1.15192 D37 -2.96837 -0.00059 -0.00277 0.00998 0.00721 -2.96115 D38 -0.92400 -0.00058 -0.00216 0.00968 0.00752 -0.91648 D39 1.28799 -0.00045 -0.01337 -0.00068 -0.01405 1.27394 D40 -0.80067 -0.00005 -0.01153 0.00016 -0.01137 -0.81204 D41 -2.90186 -0.00009 -0.01037 -0.00148 -0.01184 -2.91370 D42 -2.95438 -0.00038 -0.01244 -0.00534 -0.01778 -2.97215 D43 1.24015 0.00002 -0.01060 -0.00449 -0.01510 1.22505 D44 -0.86104 -0.00002 -0.00944 -0.00613 -0.01557 -0.87660 D45 -0.83840 -0.00033 -0.01321 -0.00023 -0.01344 -0.85184 D46 -2.92706 0.00007 -0.01138 0.00062 -0.01076 -2.93782 D47 1.25494 0.00003 -0.01021 -0.00102 -0.01123 1.24371 D48 -3.03608 -0.00040 -0.02207 -0.00486 -0.02693 -3.06302 D49 0.08921 -0.00016 -0.01563 -0.00725 -0.02288 0.06633 D50 1.19006 -0.00037 -0.02087 -0.00380 -0.02467 1.16540 D51 -1.96783 -0.00013 -0.01442 -0.00619 -0.02061 -1.98844 D52 -0.92869 -0.00075 -0.02206 -0.00671 -0.02877 -0.95746 D53 2.19660 -0.00051 -0.01562 -0.00910 -0.02472 2.17188 D54 1.12369 -0.00010 0.00117 -0.00583 -0.00466 1.11903 D55 -0.97566 -0.00006 0.00196 -0.00646 -0.00450 -0.98016 D56 -3.06771 -0.00011 0.00047 -0.00511 -0.00465 -3.07236 D57 -1.06423 0.00010 0.00320 -0.00562 -0.00242 -1.06665 D58 3.11961 0.00014 0.00399 -0.00625 -0.00226 3.11735 D59 1.02756 0.00009 0.00250 -0.00491 -0.00241 1.02515 D60 -3.12630 -0.00008 0.00105 -0.00466 -0.00361 -3.12991 D61 1.05754 -0.00005 0.00184 -0.00529 -0.00345 1.05409 D62 -1.03451 -0.00010 0.00035 -0.00395 -0.00360 -1.03811 D63 1.79015 -0.00006 0.00099 -0.00387 -0.00287 1.78728 D64 -1.35213 0.00001 0.00533 -0.00664 -0.00131 -1.35344 D65 -2.31610 -0.00015 -0.00160 -0.00288 -0.00448 -2.32058 D66 0.82481 -0.00008 0.00274 -0.00565 -0.00292 0.82189 D67 -0.23734 0.00001 0.00122 -0.00427 -0.00305 -0.24040 D68 2.90356 0.00008 0.00555 -0.00704 -0.00149 2.90207 D69 0.00164 -0.00027 -0.00093 -0.00142 -0.00236 -0.00072 D70 3.12679 0.00004 0.00289 -0.00180 0.00108 3.12787 D71 -3.12439 -0.00049 -0.00708 0.00085 -0.00622 -3.13061 D72 0.00075 -0.00017 -0.00326 0.00048 -0.00278 -0.00203 D73 -3.12998 -0.00003 -0.00288 0.00260 -0.00028 -3.13027 D74 0.01843 -0.00013 -0.00425 0.00316 -0.00109 0.01733 D75 -0.00371 0.00021 0.00319 0.00036 0.00354 -0.00017 D76 -3.13848 0.00011 0.00181 0.00092 0.00273 -3.13575 D77 3.12822 0.00034 0.00487 -0.00114 0.00373 3.13195 D78 -0.01028 0.00027 0.00401 -0.00115 0.00287 -0.00741 D79 0.00280 0.00002 0.00112 -0.00079 0.00033 0.00313 D80 -3.13570 -0.00004 0.00026 -0.00079 -0.00053 -3.13623 D81 0.00297 -0.00011 -0.00104 -0.00083 -0.00188 0.00109 D82 -3.13867 -0.00009 -0.00152 0.00037 -0.00115 -3.13982 D83 3.13761 0.00000 0.00034 -0.00138 -0.00104 3.13657 D84 -0.00403 0.00002 -0.00013 -0.00018 -0.00032 -0.00435 D85 0.00532 -0.00000 -0.00024 0.00069 0.00046 0.00578 D86 3.13983 0.00001 -0.00061 0.00147 0.00086 3.14070 D87 -3.13446 -0.00001 -0.00061 0.00031 -0.00030 -3.13475 D88 0.00006 0.00000 -0.00098 0.00109 0.00011 0.00017 D89 -3.09340 -0.00007 0.00337 -0.00712 -0.00375 -3.09715 D90 0.04711 -0.00006 0.00371 -0.00720 -0.00349 0.04362 D91 0.04630 -0.00006 0.00376 -0.00672 -0.00296 0.04334 D92 -3.09638 -0.00005 0.00409 -0.00679 -0.00270 -3.09908 D93 -3.14134 -0.00003 -0.00030 -0.00043 -0.00072 3.14112 D94 -0.00362 0.00010 0.00127 0.00027 0.00154 -0.00208 D95 -0.00287 0.00004 0.00057 -0.00043 0.00014 -0.00272 D96 3.13485 0.00016 0.00213 0.00027 0.00240 3.13726 D97 3.13856 0.00007 0.00028 0.00121 0.00149 3.14004 D98 0.00087 -0.00006 -0.00130 0.00051 -0.00079 0.00008 D99 -0.00299 0.00005 0.00075 0.00003 0.00077 -0.00221 D100 -3.14067 -0.00007 -0.00083 -0.00067 -0.00151 3.14101 D101 -3.14095 -0.00000 0.00018 -0.00009 0.00009 -3.14086 D102 0.00438 -0.00000 0.00071 -0.00080 -0.00009 0.00429 D103 0.00172 -0.00001 -0.00015 -0.00002 -0.00017 0.00155 D104 -3.13614 -0.00001 0.00038 -0.00073 -0.00035 -3.13649 D105 -3.14145 -0.00000 -0.00024 0.00007 -0.00018 3.14156 D106 0.00021 0.00001 0.00032 -0.00032 0.00000 0.00021 D107 -0.00091 0.00000 0.00008 -0.00001 0.00007 -0.00084 D108 3.14074 0.00001 0.00064 -0.00039 0.00025 3.14099 D109 -0.00137 0.00001 0.00010 0.00005 0.00016 -0.00121 D110 -3.14069 -0.00000 0.00017 -0.00022 -0.00005 -3.14074 D111 3.13654 0.00001 -0.00043 0.00076 0.00033 3.13687 D112 -0.00278 0.00000 -0.00036 0.00049 0.00013 -0.00265 D113 -0.00023 0.00000 0.00003 -0.00001 0.00002 -0.00020 D114 3.14153 0.00000 0.00014 -0.00001 0.00012 -3.14153 D115 3.14131 -0.00001 -0.00054 0.00038 -0.00016 3.14115 D116 -0.00012 -0.00001 -0.00043 0.00037 -0.00006 -0.00018 D117 0.00020 -0.00000 0.00001 -0.00007 -0.00005 0.00014 D118 -3.14000 -0.00001 -0.00011 -0.00014 -0.00025 -3.14024 D119 3.13953 0.00001 -0.00005 0.00020 0.00015 3.13968 D120 -0.00067 -0.00000 -0.00018 0.00013 -0.00004 -0.00071 D121 0.00060 -0.00000 -0.00008 0.00005 -0.00003 0.00056 D122 3.14079 0.00001 0.00004 0.00012 0.00016 3.14095 D123 -3.14116 -0.00001 -0.00019 0.00005 -0.00013 -3.14130 D124 -0.00097 0.00000 -0.00006 0.00012 0.00006 -0.00091 Item Value Threshold Converged? Maximum Force 0.001532 0.000002 NO RMS Force 0.000372 0.000001 NO Maximum Displacement 0.128011 0.000006 NO RMS Displacement 0.023748 0.000004 NO Predicted change in Energy=-8.043452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759308 -1.456314 2.591080 2 9 0 -3.555655 -1.056535 1.724955 3 9 0 -6.961265 -1.002536 -1.494812 4 8 0 -0.816459 0.379779 -1.210130 5 7 0 -2.244451 2.001128 0.842952 6 7 0 1.598378 -1.021772 0.196847 7 7 0 -2.015742 2.781988 -0.248249 8 7 0 -3.908424 3.435015 0.820166 9 7 0 8.790105 0.614238 -1.720519 10 6 0 -1.527579 -0.154445 -0.113242 11 6 0 -0.844096 -1.506930 0.251251 12 6 0 -1.424043 0.829531 1.074517 13 6 0 -2.992523 -0.396172 -0.482699 14 6 0 -0.760059 -2.425035 -0.963643 15 6 0 0.514861 -1.309218 0.858252 16 6 0 -3.940446 -0.833439 0.443041 17 6 0 -3.454780 -0.171884 -1.781828 18 6 0 2.687707 -0.894532 1.031830 19 6 0 -5.274904 -1.044620 0.138094 20 6 0 -4.783619 -0.370765 -2.141772 21 6 0 -3.379062 2.395234 1.449487 22 6 0 2.414957 -1.092613 2.366537 23 6 0 -5.671773 -0.805474 -1.169558 24 6 0 3.996269 -0.573370 0.459667 25 6 0 -3.042612 3.622628 -0.206327 26 6 0 5.146235 -0.485130 1.261770 27 6 0 4.120254 -0.346808 -0.920790 28 6 0 6.377516 -0.180038 0.709923 29 6 0 5.346769 -0.041525 -1.485602 30 6 0 6.488074 0.044869 -0.672715 31 6 0 7.752122 0.357439 -1.246429 32 1 0 -1.481716 -1.972024 1.010821 33 1 0 -0.382042 1.144383 1.181254 34 1 0 -1.753181 0.378586 2.011270 35 1 0 -0.118974 -1.986078 -1.729785 36 1 0 -1.751388 -2.590437 -1.392927 37 1 0 -0.343915 -3.394122 -0.680102 38 1 0 -1.072661 1.316665 -1.282888 39 1 0 -2.738962 0.163348 -2.524617 40 1 0 -5.974015 -1.380206 0.893757 41 1 0 -5.130043 -0.194875 -3.153462 42 1 0 -3.761113 1.909267 2.336539 43 1 0 3.087724 -1.050236 3.211315 44 1 0 -3.158512 4.402255 -0.946048 45 1 0 5.080828 -0.660000 2.330861 46 1 0 3.235048 -0.414551 -1.543393 47 1 0 7.258494 -0.115496 1.339384 48 1 0 5.430963 0.131645 -2.553256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419152 0.000000 3 F 8.746867 4.687002 0.000000 4 O 4.505938 4.263908 6.304797 0.000000 5 N 4.902288 3.441872 6.060979 2.980450 0.000000 6 N 2.573949 5.375907 8.725226 3.126559 4.931806 7 N 5.807400 4.582480 6.350963 2.852034 1.361166 8 N 6.989203 4.595335 5.862663 4.797584 2.196669 9 N 9.347233 12.925965 15.835737 9.622970 11.412988 10 C 3.773337 2.881983 5.670356 1.412179 2.464692 11 C 2.836947 3.118848 6.381450 2.386645 3.823294 12 C 3.506005 2.919603 6.373284 2.406459 1.448907 13 C 4.964701 2.372115 4.140406 2.422088 2.839720 14 C 3.985342 4.112992 6.384403 2.816189 5.005809 15 C 1.756157 4.169427 7.843686 2.983844 4.309574 16 C 5.204781 1.356886 3.592939 3.736866 3.327326 17 C 6.207304 3.618053 3.614940 2.755342 3.616124 18 C 2.542751 6.283808 9.974881 4.350797 5.722474 19 C 6.526741 2.339677 2.347757 4.870765 4.353969 20 C 7.369013 4.114578 2.357930 4.143625 4.580592 21 C 5.767474 3.467243 5.748557 4.207440 1.345565 22 C 1.709933 6.005093 10.140595 5.040093 5.796777 23 C 7.478288 3.594328 1.344400 4.998054 4.865568 24 C 3.974975 7.672415 11.138748 5.182574 6.761770 25 C 6.933667 5.087988 6.197433 4.059488 2.089811 26 C 4.685658 8.732923 12.428114 6.512456 7.808914 27 C 4.986000 8.150046 11.115733 4.998278 7.009498 28 C 6.060684 10.023294 13.544756 7.466812 8.894577 29 C 6.298076 9.517935 12.345498 6.183751 8.198855 30 C 6.762002 10.384527 13.515088 7.331930 9.076409 31 C 8.180197 11.776853 14.778192 8.568687 10.344018 32 H 2.790227 2.376832 6.102750 3.302449 4.049183 33 H 3.170791 3.900188 7.420024 2.547951 2.077746 34 H 3.164750 2.321736 6.428393 3.354828 2.058873 35 H 4.440936 4.960853 6.916611 2.520676 5.199466 36 H 4.843774 3.915280 5.447442 3.119245 5.130763 37 H 3.958893 4.643693 7.083273 3.840125 5.919498 38 H 5.104229 4.565572 6.332397 0.974006 2.522059 39 H 6.405589 4.495994 4.499735 2.338961 3.868140 40 H 6.944375 2.577619 2.612003 5.841599 5.034446 41 H 8.323188 5.198087 2.599386 4.765897 5.396332 42 H 5.641466 3.035165 5.779171 4.856870 2.130611 43 H 2.443586 6.807628 11.096490 6.069330 6.584228 44 H 7.885647 6.090186 6.631277 4.662109 3.130725 45 H 4.401972 8.666787 12.639822 6.956850 7.934431 46 H 4.930358 7.563590 10.213368 4.142070 6.446322 47 H 6.753070 10.861862 14.526563 8.482346 9.748462 48 H 7.128125 10.023680 12.488954 6.394986 8.598906 6 7 8 9 10 6 N 0.000000 7 N 5.265792 0.000000 8 N 7.111705 2.269406 0.000000 9 N 7.620614 11.119040 13.253849 0.000000 10 C 3.258837 2.979793 4.407255 10.470378 0.000000 11 C 2.490786 4.474045 5.842653 10.060073 1.558596 12 C 3.651391 2.431442 3.609071 10.591856 1.545865 13 C 4.682898 3.333132 4.149015 11.890478 1.530030 14 C 2.979615 5.403852 6.887261 10.050656 2.543196 15 C 1.301572 4.936219 6.486497 8.878593 2.539461 16 C 5.547491 4.153755 4.285201 12.993987 2.567570 17 C 5.492893 3.626025 4.470558 12.270247 2.549233 18 C 1.378414 6.105558 7.892954 6.862293 4.430300 19 C 6.873571 5.041262 4.732823 14.283933 3.859797 20 C 6.828091 4.602871 4.901327 13.615934 3.842333 21 C 6.166031 2.211454 1.325675 12.700768 3.517239 22 C 2.319348 6.440554 7.929428 7.762724 4.751111 23 C 7.400604 5.204350 5.005013 14.541838 4.325967 24 C 2.453573 6.921261 8.870247 5.398564 5.569256 25 C 6.578129 1.327740 1.355919 12.302698 4.070659 26 C 3.742905 8.015494 9.876710 4.835333 6.822009 27 C 2.839815 6.920413 9.043936 4.834324 5.708515 28 C 4.879746 8.952009 10.903271 3.515468 7.947878 29 C 4.223974 7.981844 10.151921 3.513086 7.010905 30 C 5.079664 8.943538 11.036709 2.592571 8.037626 31 C 6.469454 10.113652 12.235629 1.169665 9.362637 32 H 3.324531 4.946824 5.929699 10.938888 2.137572 33 H 3.095698 2.719229 4.220515 9.634813 2.162158 34 H 4.060306 3.309186 3.924992 11.186719 2.201947 35 H 2.755194 5.341080 7.088754 9.280809 2.819975 36 H 4.026043 5.499374 6.771754 11.022719 2.760750 37 H 3.188979 6.412943 7.848162 10.028946 3.495411 38 H 3.846083 2.026586 4.117256 9.897428 1.933697 39 H 5.255797 3.544316 4.822761 11.565867 2.717199 40 H 7.612838 5.856276 5.240080 15.125856 4.720947 41 H 7.561745 5.196234 5.518893 14.017080 4.714056 42 H 6.472513 3.238688 2.156153 13.254053 3.904999 43 H 3.362436 7.259469 8.647610 7.720791 5.758137 44 H 7.304402 2.101931 2.148822 12.558596 4.910909 45 H 4.100287 8.298216 9.992897 5.638803 7.064012 46 H 2.464923 6.282202 8.451909 5.652295 4.979518 47 H 5.844967 9.845174 11.729270 3.498764 8.905432 48 H 4.856145 8.233516 10.465007 3.494308 7.379486 11 12 13 14 15 11 C 0.000000 12 C 2.544240 0.000000 13 C 2.527490 2.527330 0.000000 14 C 1.525105 3.897072 3.054748 0.000000 15 C 1.501434 2.894885 3.864394 2.487924 0.000000 16 C 3.174549 3.081642 1.395261 3.824500 4.499836 17 C 3.568113 3.644919 1.397041 3.606610 4.901183 18 C 3.668511 4.458778 5.899761 4.267487 2.218864 19 C 4.456298 4.383886 2.452576 4.848009 5.840378 20 C 4.747344 4.803330 2.441555 4.668731 6.160740 21 C 4.805071 2.532613 3.416826 5.993109 5.406954 22 C 3.907367 4.483511 6.151749 4.790216 2.435613 23 C 5.081063 5.074675 2.796012 5.175936 6.529947 24 C 4.933974 5.632579 7.054266 5.298785 3.580579 25 C 5.599573 3.472998 4.028603 6.508287 6.173495 26 C 6.160300 6.703130 8.324090 6.603030 4.721396 27 C 5.231093 6.008681 7.126427 5.304556 4.134016 28 C 7.356813 7.875054 9.448105 7.667190 5.972250 29 C 6.594762 7.290874 8.406866 6.576239 5.517974 30 C 7.551325 8.140646 9.492752 7.662930 6.313215 31 C 8.922661 9.476902 10.798084 8.959875 7.719157 32 H 1.095361 2.802872 2.645080 2.150468 2.109243 33 H 2.847431 1.093751 3.457840 4.181414 2.632284 34 H 2.734826 1.090500 2.890692 4.206743 3.053219 35 H 2.163306 4.182699 3.512878 1.091168 2.749150 36 H 2.168061 4.229848 2.680248 1.092875 3.441687 37 H 2.163121 4.699426 4.005221 1.092109 2.729626 38 H 3.221570 2.432720 2.694436 3.768283 3.741653 39 H 3.753105 3.889291 2.132320 3.612814 4.919311 40 H 5.171552 5.061409 3.428155 5.632668 6.489361 41 H 5.628757 5.714863 3.426732 5.372680 7.014310 42 H 4.952557 2.867129 3.722081 6.219622 5.552291 43 H 4.942647 5.334367 7.144434 5.841727 3.496227 44 H 6.458213 4.455943 4.823604 7.236351 7.026385 45 H 6.336150 6.790467 8.553638 6.934339 4.841293 46 H 4.588405 5.487105 6.317282 4.509882 3.737345 47 H 8.292894 8.737830 10.415475 8.656506 6.865352 48 H 7.065872 7.787097 8.690277 6.884201 6.154878 16 17 18 19 20 16 C 0.000000 17 C 2.371406 0.000000 18 C 6.654534 6.794781 0.000000 19 C 1.385051 2.785788 8.014017 0.000000 20 C 2.757945 1.391016 8.134297 2.427597 0.000000 21 C 3.428180 4.127618 6.913948 4.140841 4.745595 22 C 6.645161 7.246412 1.376616 8.006387 8.524401 23 C 2.366167 2.385659 8.644938 1.387317 1.386719 24 C 7.940992 7.791253 1.463847 9.288710 9.159419 25 C 4.591766 4.129214 7.400968 5.185070 4.766995 26 C 9.130138 9.129024 2.502967 10.496467 10.497580 27 C 8.189733 7.625820 2.482925 9.480357 8.987231 28 C 10.342074 10.143122 3.772109 11.698435 11.521261 29 C 9.518360 8.807498 3.759747 10.791781 10.156954 30 C 10.524751 10.006871 4.269746 11.841117 11.374618 31 C 11.873864 11.232163 5.692644 13.175207 12.588753 32 H 2.768412 3.864243 4.306451 4.001251 4.837916 33 H 4.137509 4.467005 3.688206 5.460770 5.719445 34 H 2.951691 4.193573 4.722460 4.235190 5.195463 35 H 4.544602 3.797580 4.086007 5.564075 4.953573 36 H 3.354071 2.983653 5.334895 4.141103 3.831727 37 H 4.555610 4.612385 4.285954 5.523066 5.566699 38 H 3.978187 2.852930 4.938389 5.025306 4.166090 39 H 3.353229 1.084671 6.573901 3.870428 2.147665 40 H 2.153486 3.868507 8.676427 1.082776 3.413276 41 H 3.841580 2.165275 8.895134 3.402557 1.083727 42 H 3.337654 4.624498 7.151982 3.981228 5.128288 43 H 7.556820 8.276916 2.221353 8.909448 9.543336 44 H 5.472978 4.659298 8.133033 5.943309 5.181935 45 H 9.218315 9.487311 2.733041 10.592325 10.834916 46 H 7.457152 6.698473 2.676142 8.697337 8.041082 47 H 11.257670 11.158826 4.646889 12.625072 12.537786 48 H 9.885974 8.924329 4.629398 11.101466 10.235204 21 22 23 24 25 21 C 0.000000 22 C 6.824713 0.000000 23 C 4.728684 8.830720 0.000000 24 C 8.011732 2.531069 9.807103 0.000000 25 C 2.088400 7.657557 5.239121 8.221666 0.000000 26 C 9.000690 3.008226 11.092488 1.404841 9.278265 27 C 8.329270 3.777669 9.805919 1.404410 8.220312 28 C 10.117795 4.390790 12.211018 2.426453 10.199930 29 C 9.523270 4.953714 11.049515 2.427094 9.243607 30 C 10.362834 5.207802 12.199665 2.805994 10.190773 31 C 11.632877 6.606172 13.474391 4.228901 11.325615 32 H 4.781766 4.218458 4.865333 5.680521 5.934473 33 H 3.258635 3.772565 6.108151 4.758253 3.891749 34 H 2.650652 4.434413 5.184113 6.030744 4.135720 35 H 6.319164 4.898872 5.704494 4.870797 6.505856 36 H 5.965362 5.808225 4.313398 6.366806 6.455807 37 H 6.874875 4.710662 5.943630 5.300275 7.532743 38 H 3.734791 5.593425 5.066374 5.683554 3.218253 39 H 4.602667 7.215519 3.372859 7.403516 4.175319 40 H 4.614820 8.522127 2.163086 10.012292 5.901835 41 H 5.564328 9.391664 2.145269 9.822807 5.255121 42 H 1.081198 6.867025 4.828371 8.358416 3.149289 43 H 7.536220 1.080769 9.796976 2.936736 8.431901 44 H 3.132949 8.498844 5.786785 8.827444 1.080944 45 H 9.037754 2.700980 11.308958 2.164518 9.527250 46 H 7.784515 4.052144 8.923230 2.148705 7.582584 47 H 10.930392 5.046747 13.189491 3.409643 11.066868 48 H 9.937923 5.899107 11.227802 3.410733 9.460259 26 27 28 29 30 26 C 0.000000 27 C 2.415645 0.000000 28 C 1.383354 2.789672 0.000000 29 C 2.790171 1.384395 2.429394 0.000000 30 C 2.413227 2.412784 1.405167 1.403861 0.000000 31 C 3.713709 3.713822 2.450661 2.449918 1.422907 32 H 6.797320 6.144470 8.066553 7.522444 8.391645 33 H 5.763996 5.187765 6.904192 6.429446 7.200321 34 H 6.993548 6.604575 8.253108 7.925523 8.673721 35 H 6.238964 4.616571 7.170658 5.806484 6.992512 36 H 7.684852 6.303409 8.735621 7.542505 8.680569 37 H 6.509597 5.410440 7.578927 6.653768 7.648712 38 H 6.956754 5.464853 7.855988 6.564668 7.691196 39 H 8.771180 7.062674 9.679377 8.154789 9.411790 40 H 11.162283 10.307995 12.411064 11.645325 12.640742 41 H 11.188406 9.517137 12.138776 10.609848 11.882434 42 H 9.285964 8.821339 10.478687 10.068162 10.843313 43 H 2.890940 4.316853 4.223379 5.308654 5.277056 44 H 9.885840 8.691068 10.708663 9.611353 10.588586 45 H 1.085271 3.405001 2.130541 3.875388 3.390966 46 H 3.395079 1.084349 3.873956 2.145193 3.398724 47 H 2.145761 3.874332 1.084670 3.411849 2.160510 48 H 3.875036 2.147514 3.411956 1.084878 2.159039 31 32 33 34 35 31 C 0.000000 32 H 9.786998 0.000000 33 H 8.525113 3.309127 0.000000 34 H 10.048077 2.569038 1.776343 0.000000 35 H 8.226777 3.060749 4.282889 4.717814 0.000000 36 H 9.951288 2.496630 4.738184 4.517041 1.772992 37 H 8.940960 2.485191 4.905520 4.843846 1.770600 38 H 8.876837 4.030372 2.564884 3.492074 3.466605 39 H 10.570444 4.317384 4.500110 4.646759 3.480823 40 H 14.000238 4.532627 6.142179 4.707188 6.444499 41 H 13.034262 5.814620 6.567107 6.197299 5.508728 42 H 12.157320 4.692292 3.652103 2.545698 6.706258 43 H 6.603759 5.154770 4.580041 5.188064 5.964326 44 H 11.640133 6.875494 4.779951 5.187543 7.117853 45 H 4.579083 6.821356 5.866885 6.919861 6.729433 46 H 4.592179 5.585481 4.789292 6.176337 3.708625 47 H 2.674653 8.941248 7.745327 9.050185 8.206455 48 H 2.673305 8.056872 6.983067 8.515151 5.997053 36 37 38 39 40 36 H 0.000000 37 H 1.770596 0.000000 38 H 3.967143 4.804783 0.000000 39 H 3.136775 4.668414 2.376677 0.000000 40 H 4.952188 6.183116 6.002847 4.953122 0.000000 41 H 4.500390 6.265758 4.716582 2.498207 4.300847 42 H 6.180230 6.993090 4.547440 5.265346 4.218908 43 H 6.854799 5.693248 6.565735 8.265832 9.359224 44 H 7.146848 8.293141 3.739666 4.542713 6.689455 45 H 8.017004 6.780056 7.404851 9.241358 11.171102 46 H 5.442579 4.736254 4.649874 6.081576 9.574918 47 H 9.734928 8.521992 8.850737 10.721819 13.300277 48 H 7.768028 7.020609 6.731659 8.170037 12.010042 41 42 43 44 45 41 H 0.000000 42 H 6.036680 0.000000 43 H 10.429464 7.512021 0.000000 44 H 5.467469 4.165753 9.275170 0.000000 45 H 11.599829 9.207665 2.213582 10.210352 0.000000 46 H 8.521463 8.330683 4.799276 8.027207 4.298487 47 H 13.178309 11.248366 4.666174 11.582197 2.453924 48 H 10.583086 10.562400 6.333868 9.726269 4.960231 46 47 48 46 H 0.000000 47 H 4.958624 0.000000 48 H 2.477941 4.307388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2932138 0.0606759 0.0593512 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.2356758866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000270 -0.004089 0.000206 Rot= 1.000000 0.000001 -0.000010 -0.000149 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2240 2051. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3358 2802. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28989027 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000253047 -0.000029442 -0.000106838 2 9 0.000193022 -0.000009076 0.000033279 3 9 0.000130114 0.000015068 0.000057875 4 8 0.000030312 -0.000157576 0.000036737 5 7 -0.000097986 -0.000180790 -0.000013567 6 7 0.000069022 -0.000020795 0.000232135 7 7 -0.000014778 0.000122334 0.000220653 8 7 0.000175668 -0.000196603 -0.000136160 9 7 -0.000284711 -0.000082930 0.000208574 10 6 0.000103115 -0.000187242 -0.000055452 11 6 0.000043415 0.000217297 -0.000321938 12 6 -0.000087385 0.000135498 -0.000194049 13 6 0.000069835 0.000036831 -0.000212665 14 6 0.000035484 0.000144025 -0.000030136 15 6 0.000293296 -0.000174535 0.000114869 16 6 0.000068771 0.000058622 0.000077615 17 6 0.000171626 -0.000056056 0.000253302 18 6 -0.000137760 0.000107101 -0.000209383 19 6 -0.000016471 0.000030876 -0.000150856 20 6 -0.000091165 -0.000071249 0.000094500 21 6 0.000218534 0.000448511 -0.000142372 22 6 0.000082656 -0.000044018 0.000033293 23 6 -0.000171635 0.000013782 -0.000126274 24 6 0.000101912 0.000008975 -0.000132296 25 6 -0.000315332 -0.000021723 0.000136308 26 6 -0.000127869 0.000072573 -0.000317715 27 6 -0.000145195 -0.000121698 0.000262021 28 6 -0.000289791 -0.000018645 -0.000293717 29 6 0.000145599 -0.000030969 0.000421495 30 6 0.000035839 -0.000019158 0.000135546 31 6 0.000565619 0.000173253 -0.000404658 32 1 -0.000133829 -0.000134638 0.000168020 33 1 0.000015000 -0.000056678 -0.000023183 34 1 -0.000133468 -0.000080524 0.000117976 35 1 -0.000066929 0.000033337 0.000155505 36 1 -0.000140278 0.000029496 -0.000028606 37 1 0.000018539 -0.000041883 0.000009562 38 1 0.000013919 0.000094809 -0.000033494 39 1 0.000100086 -0.000011926 0.000009023 40 1 0.000004778 0.000004273 -0.000030682 41 1 -0.000009834 0.000008348 0.000052009 42 1 -0.000101262 -0.000050199 0.000051042 43 1 0.000007873 -0.000013520 -0.000033707 44 1 -0.000030853 0.000050467 -0.000000472 45 1 -0.000054327 -0.000016333 0.000128392 46 1 -0.000158589 -0.000018111 0.000052195 47 1 0.000090163 0.000025953 -0.000070223 48 1 0.000078300 0.000014889 0.000006512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565619 RMS 0.000147264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447128 RMS 0.000120312 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.15D-05 DEPred=-8.04D-05 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 8.43D-02 DXNew= 5.0454D-01 2.5292D-01 Trust test= 7.65D-01 RLast= 8.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00249 0.00284 0.00441 0.00727 0.00755 Eigenvalues --- 0.01033 0.01178 0.01264 0.01448 0.01607 Eigenvalues --- 0.01674 0.01710 0.01758 0.01801 0.01808 Eigenvalues --- 0.01954 0.02044 0.02045 0.02121 0.02128 Eigenvalues --- 0.02145 0.02155 0.02171 0.02173 0.02188 Eigenvalues --- 0.02208 0.02215 0.02229 0.02235 0.02251 Eigenvalues --- 0.02258 0.02267 0.02274 0.02346 0.02429 Eigenvalues --- 0.02466 0.02522 0.02547 0.03852 0.04587 Eigenvalues --- 0.04887 0.05368 0.05531 0.05637 0.05678 Eigenvalues --- 0.05921 0.06584 0.07132 0.09253 0.12644 Eigenvalues --- 0.14874 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16022 0.16088 0.16914 Eigenvalues --- 0.17045 0.18453 0.19605 0.21933 0.22148 Eigenvalues --- 0.22343 0.22691 0.23284 0.23633 0.23888 Eigenvalues --- 0.24071 0.24216 0.24740 0.24806 0.24870 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25174 Eigenvalues --- 0.25871 0.26445 0.28191 0.28746 0.29319 Eigenvalues --- 0.29946 0.31821 0.32607 0.33397 0.34163 Eigenvalues --- 0.34325 0.34486 0.34548 0.34803 0.35039 Eigenvalues --- 0.35244 0.35355 0.35379 0.35418 0.35430 Eigenvalues --- 0.35542 0.35661 0.35790 0.35896 0.35960 Eigenvalues --- 0.36464 0.38656 0.41396 0.41765 0.42228 Eigenvalues --- 0.42871 0.42968 0.44000 0.45131 0.45273 Eigenvalues --- 0.46503 0.46678 0.46926 0.47057 0.47240 Eigenvalues --- 0.47596 0.47980 0.48342 0.48806 0.50913 Eigenvalues --- 0.52141 0.52695 0.54328 0.55651 0.58262 Eigenvalues --- 0.60736 0.64054 1.22204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.25082216D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57440 0.31124 0.16545 -0.05108 Iteration 1 RMS(Cart)= 0.01660061 RMS(Int)= 0.00002682 Iteration 2 RMS(Cart)= 0.00008284 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31865 -0.00015 0.00046 -0.00107 -0.00061 3.31805 R2 3.23131 0.00021 0.00007 0.00038 0.00045 3.23176 R3 2.56414 0.00009 0.00015 -0.00011 0.00005 2.56419 R4 2.54055 -0.00014 -0.00024 0.00019 -0.00005 2.54050 R5 2.66863 -0.00000 0.00024 -0.00033 -0.00008 2.66855 R6 1.84060 0.00009 0.00002 0.00006 0.00009 1.84069 R7 2.57223 -0.00001 0.00062 -0.00089 -0.00027 2.57196 R8 2.73804 0.00022 -0.00015 0.00060 0.00045 2.73849 R9 2.54275 -0.00001 -0.00022 0.00029 0.00007 2.54282 R10 2.45962 -0.00022 -0.00010 -0.00010 -0.00020 2.45942 R11 2.60483 -0.00034 0.00033 -0.00099 -0.00066 2.60416 R12 2.50907 0.00012 -0.00018 0.00040 0.00023 2.50929 R13 2.50516 -0.00020 0.00040 -0.00081 -0.00041 2.50476 R14 2.56232 -0.00032 0.00023 -0.00075 -0.00052 2.56180 R15 2.21035 -0.00036 0.00004 -0.00026 -0.00022 2.21012 R16 2.94532 -0.00016 0.00117 -0.00214 -0.00097 2.94435 R17 2.92126 0.00008 0.00032 -0.00019 0.00013 2.92139 R18 2.89134 -0.00045 -0.00008 -0.00100 -0.00108 2.89026 R19 2.88203 -0.00020 0.00013 -0.00069 -0.00056 2.88147 R20 2.83730 0.00001 0.00023 -0.00030 -0.00007 2.83723 R21 2.06993 0.00025 -0.00010 0.00074 0.00063 2.07057 R22 2.06689 -0.00000 -0.00003 0.00004 0.00000 2.06689 R23 2.06075 0.00017 -0.00007 0.00040 0.00034 2.06108 R24 2.63666 -0.00019 -0.00028 0.00010 -0.00018 2.63649 R25 2.64002 -0.00036 0.00025 -0.00095 -0.00071 2.63932 R26 2.06201 -0.00014 -0.00009 -0.00017 -0.00026 2.06175 R27 2.06523 0.00013 0.00001 0.00027 0.00028 2.06552 R28 2.06379 0.00005 -0.00005 0.00018 0.00013 2.06391 R29 2.61737 0.00007 -0.00013 0.00029 0.00016 2.61753 R30 2.62864 0.00010 -0.00010 0.00031 0.00020 2.62884 R31 2.04973 0.00005 -0.00002 0.00016 0.00014 2.04987 R32 2.60143 0.00007 -0.00017 0.00037 0.00020 2.60163 R33 2.76627 -0.00004 0.00017 -0.00031 -0.00015 2.76612 R34 2.62165 -0.00003 0.00021 -0.00034 -0.00013 2.62152 R35 2.04615 -0.00002 0.00005 -0.00012 -0.00007 2.04608 R36 2.62052 -0.00007 0.00020 -0.00040 -0.00019 2.62032 R37 2.04795 -0.00005 0.00009 -0.00023 -0.00013 2.04781 R38 2.04317 0.00010 0.00005 0.00013 0.00017 2.04334 R39 2.04236 -0.00002 0.00008 -0.00016 -0.00008 2.04228 R40 2.65477 -0.00023 0.00008 -0.00047 -0.00039 2.65437 R41 2.65395 -0.00040 0.00054 -0.00142 -0.00087 2.65308 R42 2.04269 0.00004 0.00016 -0.00014 0.00002 2.04271 R43 2.61416 0.00010 -0.00020 0.00044 0.00024 2.61440 R44 2.05086 0.00013 -0.00003 0.00031 0.00028 2.05115 R45 2.61613 0.00021 -0.00028 0.00073 0.00044 2.61657 R46 2.04912 0.00010 -0.00016 0.00044 0.00028 2.04940 R47 2.65538 -0.00027 0.00029 -0.00085 -0.00056 2.65482 R48 2.04973 0.00003 0.00003 0.00003 0.00005 2.04978 R49 2.65291 -0.00018 0.00011 -0.00043 -0.00032 2.65259 R50 2.05012 0.00000 0.00010 -0.00013 -0.00004 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Maximum Force 0.000447 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.063489 0.000006 NO RMS Displacement 0.016601 0.000004 NO Predicted change in Energy=-1.122348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765023 -1.447315 2.600937 2 9 0 -3.561829 -1.059456 1.716502 3 9 0 -6.943945 -0.999094 -1.528409 4 8 0 -0.802726 0.386175 -1.193809 5 7 0 -2.258464 2.000921 0.854374 6 7 0 1.600075 -1.023279 0.203498 7 7 0 -2.033862 2.785059 -0.235152 8 7 0 -3.934826 3.421029 0.829677 9 7 0 8.787836 0.598417 -1.740746 10 6 0 -1.522781 -0.148677 -0.103131 11 6 0 -0.843001 -1.501609 0.264419 12 6 0 -1.430030 0.834719 1.086088 13 6 0 -2.983973 -0.390884 -0.484580 14 6 0 -0.764051 -2.421808 -0.948859 15 6 0 0.517715 -1.306747 0.868297 16 6 0 -3.938123 -0.831838 0.432836 17 6 0 -3.435948 -0.164779 -1.786607 18 6 0 2.691018 -0.893529 1.035404 19 6 0 -5.270043 -1.043635 0.117028 20 6 0 -4.761949 -0.363889 -2.157151 21 6 0 -3.396750 2.386399 1.459645 22 6 0 2.420826 -1.086241 2.371526 23 6 0 -5.657218 -0.801360 -1.192882 24 6 0 3.997999 -0.575828 0.457922 25 6 0 -3.068695 3.616146 -0.194785 26 6 0 5.150228 -0.479841 1.255512 27 6 0 4.117771 -0.360265 -0.924200 28 6 0 6.379683 -0.178127 0.697455 29 6 0 5.342663 -0.058390 -1.494913 30 6 0 6.486621 0.035717 -0.686922 31 6 0 7.748935 0.345037 -1.267118 32 1 0 -1.481213 -1.963411 1.025980 33 1 0 -0.390452 1.156185 1.196683 34 1 0 -1.759516 0.380050 2.021124 35 1 0 -0.123311 -1.985395 -1.716547 36 1 0 -1.756935 -2.584640 -1.375904 37 1 0 -0.350046 -3.391748 -0.664845 38 1 0 -1.058525 1.323095 -1.268135 39 1 0 -2.714301 0.172150 -2.523066 40 1 0 -5.974512 -1.382286 0.866269 41 1 0 -5.100761 -0.186019 -3.170994 42 1 0 -3.777133 1.896359 2.345284 43 1 0 3.095387 -1.041256 3.214684 44 1 0 -3.190038 4.395332 -0.934118 45 1 0 5.088018 -0.645807 2.326362 46 1 0 3.230322 -0.433729 -1.543205 47 1 0 7.262681 -0.107448 1.323468 48 1 0 5.423753 0.106356 -2.564118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.756745 4.687409 0.000000 4 O 4.496623 4.262911 6.304403 0.000000 5 N 4.907371 3.436268 6.052394 2.986910 0.000000 6 N 2.573875 5.379195 8.717818 3.116485 4.945478 7 N 5.812929 4.574268 6.332554 2.861707 1.361023 8 N 6.994763 4.582612 5.844044 4.807794 2.197158 9 N 9.348837 12.931177 15.814109 9.608489 11.433390 10 C 3.772597 2.880677 5.669536 1.412135 2.465525 11 C 2.836901 3.113852 6.378735 2.385745 3.823519 12 C 3.510086 2.920598 6.371948 2.406789 1.449145 13 C 4.969047 2.371850 4.140154 2.421707 2.835471 14 C 3.986070 4.097282 6.367973 2.818911 5.004543 15 C 1.755836 4.174121 7.843163 2.976882 4.318337 16 C 5.215271 1.356911 3.592968 3.736341 3.320161 17 C 6.208349 3.617744 3.615078 2.754781 3.612686 18 C 2.543036 6.292021 9.970797 4.337428 5.736549 19 C 6.538714 2.340206 2.347635 4.870275 4.345413 20 C 7.372966 4.114522 2.357946 4.143195 4.574827 21 C 5.772371 3.459356 5.742179 4.215528 1.345601 22 C 1.710172 6.018466 10.144753 5.027018 5.807588 23 C 7.487022 3.594688 1.344374 4.997633 4.857526 24 C 3.975442 7.679123 11.128827 5.167265 6.777916 25 C 6.939171 5.075181 6.172240 4.070059 2.089536 26 C 4.687878 8.743478 12.421306 6.495138 7.823287 27 C 4.984896 8.150978 11.096609 4.984090 7.028151 28 C 6.062878 10.032391 13.533201 7.448645 8.910133 29 C 6.297610 9.518682 12.322612 6.168801 8.218093 30 C 6.763585 10.389764 13.496630 7.315349 9.094731 31 C 8.182262 11.781680 14.756547 8.552074 10.362949 32 H 2.791490 2.371269 6.107065 3.302781 4.043451 33 H 3.175731 3.903449 7.417521 2.545061 2.078515 34 H 3.169975 2.326651 6.432692 3.354293 2.058514 35 H 4.440646 4.946373 6.894145 2.521746 5.201849 36 H 4.844486 3.891890 5.426074 3.125607 5.123773 37 H 3.961002 4.628818 7.067534 3.841539 5.918696 38 H 5.096098 4.566305 6.332336 0.974052 2.530681 39 H 6.401856 4.495453 4.500116 2.338129 3.867724 40 H 6.959499 2.578402 2.611727 5.841125 5.025459 41 H 8.325472 5.197964 2.599327 4.765477 5.391191 42 H 5.645945 3.029615 5.780817 4.863429 2.130752 43 H 2.443802 6.823738 11.103463 6.055382 6.594667 44 H 7.891491 6.076078 6.598850 4.673333 3.130453 45 H 4.405234 8.681180 12.639311 6.939557 7.946239 46 H 4.927369 7.559797 10.189973 4.130350 6.465499 47 H 6.756237 10.873400 14.517453 8.463518 9.763067 48 H 7.127093 10.021154 12.460123 6.381621 8.619277 6 7 8 9 10 6 N 0.000000 7 N 5.282172 0.000000 8 N 7.125945 2.269797 0.000000 9 N 7.620623 11.142592 13.283084 0.000000 10 C 3.257481 2.980845 4.408048 10.466554 0.000000 11 C 2.490207 4.476968 5.840484 10.059017 1.558082 12 C 3.662329 2.431894 3.609535 10.604320 1.545934 13 C 4.678340 3.324385 4.142714 11.879905 1.529460 14 C 2.978741 5.406779 6.881551 10.049248 2.541270 15 C 1.301467 4.946819 6.494495 8.878720 2.539375 16 C 5.546249 4.141782 4.271343 12.989230 2.566679 17 C 5.482615 3.615854 4.466748 12.247672 2.548442 18 C 1.378064 6.121341 7.909459 6.863242 4.427999 19 C 6.870692 5.025514 4.714223 14.274860 3.858937 20 C 6.817829 4.588290 4.891919 13.590294 3.841552 21 C 6.178355 2.211047 1.325459 12.724132 3.518613 22 C 2.319039 6.451819 7.942738 7.764513 4.749209 23 C 7.393742 5.187326 4.988581 14.523055 4.325173 24 C 2.452547 6.939687 8.890600 5.399586 5.565632 25 C 6.593960 1.327861 1.355646 12.331829 4.070889 26 C 3.742412 8.030741 9.896278 4.834500 6.817964 27 C 2.837267 6.943374 9.067446 4.836872 5.703925 28 C 4.878825 8.968722 10.925223 3.513836 7.942969 29 C 4.221679 8.005331 10.177518 3.515828 7.005679 30 C 5.078647 8.964463 11.061960 2.592830 8.032766 31 C 6.468654 10.135175 12.262485 1.169547 9.357529 32 H 3.324855 4.944071 5.920383 10.939429 2.137728 33 H 3.114270 2.721061 4.222179 9.653008 2.162024 34 H 4.069392 3.309095 3.924165 11.200267 2.201830 35 H 2.753597 5.348081 7.088041 9.278211 2.816943 36 H 4.025155 5.496515 6.758392 11.020761 2.758387 37 H 3.188517 6.416605 7.842077 10.028952 3.494044 38 H 3.839183 2.038547 4.132221 9.884297 1.933619 39 H 5.241854 3.539045 4.825534 11.536589 2.716382 40 H 7.611998 5.840258 5.218572 15.121066 4.720109 41 H 7.549132 5.181925 5.511404 13.984065 4.713292 42 H 6.482739 3.238430 2.155586 13.276248 3.906278 43 H 3.362072 7.269886 8.661647 7.723263 5.756047 44 H 7.321249 2.101969 2.148243 12.591135 4.911038 45 H 4.100583 8.309835 10.009541 5.637208 7.060612 46 H 2.460944 6.307395 8.475203 5.655998 4.974641 47 H 5.844501 9.860102 11.750666 3.494817 8.900631 48 H 4.853482 8.259271 10.492278 3.498159 7.373998 11 12 13 14 15 11 C 0.000000 12 C 2.545225 0.000000 13 C 2.525563 2.526626 0.000000 14 C 1.524809 3.897371 3.044381 0.000000 15 C 1.501396 2.902932 3.864052 2.487638 0.000000 16 C 3.171235 3.081344 1.395168 3.809438 4.502183 17 C 3.566118 3.643498 1.396667 3.596531 4.897352 18 C 3.667898 4.469055 5.896484 4.267369 2.218541 19 C 4.453107 4.383264 2.452373 4.831091 5.842241 20 C 4.745161 4.801764 2.441192 4.655984 6.157691 21 C 4.802792 2.532834 3.415216 5.987558 5.414061 22 C 3.907045 4.491272 6.152456 4.790839 2.435190 23 C 5.078460 5.073419 2.795787 5.160280 6.529447 24 C 4.932524 5.643380 7.047726 5.297527 3.579809 25 C 5.599643 3.473067 4.018389 6.506681 6.182827 26 C 6.159957 6.712418 8.318717 6.603724 4.721640 27 C 5.227307 6.020576 7.115403 5.299316 4.131498 28 C 7.355698 7.884701 9.440367 7.666641 5.972072 29 C 6.590946 7.302642 8.394295 6.570835 5.515731 30 C 7.549290 8.152013 9.482356 7.660305 6.312587 31 C 8.920598 9.488454 10.786531 8.956988 7.718739 32 H 1.095697 2.799244 2.648192 2.150451 2.109925 33 H 2.852681 1.093752 3.456359 4.188670 2.645494 34 H 2.732518 1.090678 2.893473 4.202637 3.059424 35 H 2.162460 4.185131 3.499085 1.091031 2.748254 36 H 2.167693 4.226144 2.666954 1.093024 3.441437 37 H 2.163137 4.700549 3.996905 1.092176 2.729609 38 H 3.220889 2.432877 2.694259 3.770007 3.736969 39 H 3.751440 3.887716 2.131937 3.606968 4.912678 40 H 5.168062 5.061201 3.427973 5.614642 6.492666 41 H 5.626843 5.713048 3.426308 5.361315 7.009934 42 H 4.948264 2.867325 3.724073 6.211007 5.557616 43 H 4.942357 5.341311 7.146059 5.842625 3.495770 44 H 6.459023 4.456099 4.811695 7.235953 7.036322 45 H 6.337270 6.798175 8.551223 6.937431 4.842568 46 H 4.582557 5.499183 6.303965 4.501190 3.733060 47 H 8.292609 8.746842 10.408808 8.657260 6.865863 48 H 7.061047 7.799286 8.675343 6.876743 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371302 0.000000 18 C 6.656756 6.784876 0.000000 19 C 1.385137 2.785699 8.015264 0.000000 20 C 2.757843 1.391123 8.125247 2.427365 0.000000 21 C 3.421179 4.128946 6.928120 4.132431 4.744371 22 C 6.652779 7.241613 1.376722 8.014615 8.521910 23 C 2.366258 2.385746 8.640996 1.387250 1.386616 24 C 7.940290 7.776274 1.463768 9.286100 9.144408 25 C 4.575409 4.118757 7.417873 5.163015 4.749596 26 C 9.132295 9.114613 2.503457 10.497431 10.483842 27 C 8.182991 7.605303 2.481943 9.470069 8.964909 28 C 10.341880 10.125086 3.772567 11.696244 11.503010 29 C 9.510385 8.784100 3.759146 10.779545 10.130896 30 C 10.520541 9.985333 4.270422 11.833448 11.351281 31 C 11.868538 11.208541 5.693696 13.165791 12.562521 32 H 2.769239 3.868684 4.307233 4.003426 4.842935 33 H 4.137833 4.463184 3.704430 5.460336 5.715663 34 H 2.955953 4.195960 4.732960 4.239843 5.198656 35 H 4.528061 3.780625 4.084832 5.544165 4.933597 36 H 3.331882 2.973801 5.334656 4.116488 3.817354 37 H 4.542283 4.603746 4.287193 5.507389 5.555159 38 H 3.978583 2.852144 4.927351 5.025632 4.165527 39 H 3.353071 1.084743 6.558647 3.870407 2.148044 40 H 2.153541 3.868382 8.680951 1.082739 3.412991 41 H 3.841406 2.165313 8.882915 3.402242 1.083656 42 H 3.335631 4.630035 7.164932 3.979633 5.133274 43 H 7.566558 8.272815 2.221396 8.920533 9.542178 44 H 5.454493 4.645623 8.150944 5.917237 5.159156 45 H 9.224492 9.476597 2.733778 10.598531 10.826043 46 H 7.446464 6.676132 2.674227 8.682428 8.016121 47 H 11.259484 11.141657 4.647688 12.625416 12.520870 48 H 9.874546 8.897885 4.628625 11.084598 10.204669 21 22 23 24 25 21 C 0.000000 22 C 6.836297 0.000000 23 C 4.723073 8.834079 0.000000 24 C 8.028733 2.531773 9.797920 0.000000 25 C 2.087352 7.670283 5.216417 8.242381 0.000000 26 C 9.017086 3.010456 11.085978 1.404633 9.296837 27 C 8.348348 3.777363 9.788625 1.403949 8.245556 28 C 10.135896 4.393146 12.200361 2.426513 10.220786 29 C 9.543781 4.954085 11.029080 2.426814 9.270572 30 C 10.383375 5.209950 12.183165 2.806758 10.215955 31 C 11.654557 6.608860 13.455285 4.230044 11.352144 32 H 4.772651 4.219696 4.869572 5.680655 5.928054 33 H 3.258896 3.783122 6.105803 4.775368 3.893659 34 H 2.649761 4.443878 5.188222 6.042043 4.134794 35 H 6.317926 4.898311 5.683335 4.868304 6.509095 36 H 5.953198 5.808797 4.292528 6.365337 6.447132 37 H 6.868977 4.713030 5.929166 5.300520 7.531440 38 H 3.746825 5.581927 5.066257 5.670416 3.232793 39 H 4.607669 7.204866 3.373111 7.382461 4.172241 40 H 4.604339 8.534351 2.162926 10.013396 5.878259 41 H 5.564513 9.386384 2.145045 9.803490 5.238661 42 H 1.081290 6.878320 4.830220 8.374159 3.148254 43 H 7.548300 1.080728 9.802667 2.937869 8.444631 44 H 3.131875 8.512151 5.758432 8.849750 1.080956 45 H 9.051893 2.703689 11.307934 2.164280 9.542138 46 H 7.803096 4.050453 8.902036 2.148029 7.609030 47 H 10.948119 5.049755 13.180946 3.409795 11.086370 48 H 9.959445 5.899189 11.202329 3.410407 9.489681 26 27 28 29 30 26 C 0.000000 27 C 2.414831 0.000000 28 C 1.383481 2.789120 0.000000 29 C 2.789173 1.384631 2.428215 0.000000 30 C 2.413461 2.413411 1.404872 1.403690 0.000000 31 C 3.714480 3.714888 2.451143 2.450467 1.423286 32 H 6.799241 6.141816 8.067767 7.519926 8.391479 33 H 5.777472 5.207863 6.918407 6.448914 7.217863 34 H 7.005008 6.615550 8.265000 7.936983 8.686245 35 H 6.237791 4.610383 7.168163 5.799943 6.988291 36 H 7.685274 6.297940 8.734683 7.536604 8.677395 37 H 6.513063 5.405418 7.581061 6.648852 7.647746 38 H 6.940315 5.453992 7.838632 6.552491 7.676221 39 H 8.749488 7.036835 9.653756 8.125571 9.383336 40 H 11.168069 10.300703 12.413889 11.636422 12.637364 41 H 11.169738 9.489983 12.114684 10.577837 11.852729 42 H 9.302242 8.838065 10.496655 10.086567 10.862822 43 H 2.894118 4.317335 4.227060 5.310045 5.280423 44 H 9.905646 8.718938 10.731175 9.641427 10.616264 45 H 1.085420 3.404272 2.130836 3.874538 3.391231 46 H 3.394257 1.084496 3.873548 2.145972 3.399571 47 H 2.146102 3.873808 1.084699 3.410594 2.159730 48 H 3.874018 2.147709 3.410659 1.084858 2.158366 31 32 33 34 35 31 C 0.000000 32 H 9.786872 0.000000 33 H 8.542710 3.309196 0.000000 34 H 10.061034 2.561166 1.776633 0.000000 35 H 8.222235 3.060366 4.292762 4.716216 0.000000 36 H 9.947684 2.496197 4.741229 4.508791 1.773094 37 H 8.939787 2.485674 4.914328 4.840196 1.770682 38 H 8.861599 4.030230 2.559200 3.492842 3.467248 39 H 10.539763 4.321673 4.495011 4.648064 3.466800 40 H 13.995284 4.533536 6.142860 4.712294 6.424269 41 H 13.000825 5.820210 6.562402 6.200197 5.488915 42 H 12.178107 4.680773 3.651952 2.544612 6.702008 43 H 6.607864 5.156167 4.588263 5.197574 5.963930 44 H 11.669486 6.869911 4.782265 5.186746 7.122548 45 H 4.579886 6.825091 5.876817 6.930676 6.730346 46 H 4.593535 5.580251 4.810906 6.185884 3.699265 47 H 2.674382 8.943645 7.757789 9.062253 8.204953 48 H 2.673134 8.053031 7.003624 8.526354 5.988632 36 37 38 39 40 36 H 0.000000 37 H 1.770978 0.000000 38 H 3.971119 4.805793 0.000000 39 H 3.135669 4.663052 2.375104 0.000000 40 H 4.925540 6.165781 6.003474 4.953064 0.000000 41 H 4.489644 6.255140 4.715716 2.498657 4.300464 42 H 6.165047 6.983544 4.558098 5.272887 4.214911 43 H 6.855696 5.696189 6.552923 8.255095 9.375202 44 H 7.139256 8.293170 3.754138 4.537218 6.661498 45 H 8.019927 6.786756 7.387622 9.222916 11.182747 46 H 5.433888 4.726566 4.642876 6.055225 9.562128 47 H 9.735326 8.526056 8.832062 10.696456 13.306297 48 H 7.759871 7.012897 6.721604 8.138424 11.996002 41 42 43 44 45 41 H 0.000000 42 H 6.042981 0.000000 43 H 10.425217 7.524425 0.000000 44 H 5.444562 4.164616 9.288467 0.000000 45 H 11.586351 9.222465 2.217222 10.225948 0.000000 46 H 8.492231 8.345902 4.798417 8.056788 4.297623 47 H 13.155268 11.266626 4.670657 11.603063 2.454545 48 H 10.546051 10.581241 6.335050 9.759591 4.959361 46 47 48 46 H 0.000000 47 H 4.958245 0.000000 48 H 2.478931 4.305890 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2928351 0.0606399 0.0594081 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6196323183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000657 -0.000115 -0.001783 Rot= 1.000000 -0.000192 0.000071 0.000014 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1633 1469. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2621 2166. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28989369 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000071529 0.000036525 -0.000076462 2 9 0.000085745 0.000153700 0.000056139 3 9 0.000100842 0.000032814 0.000043877 4 8 -0.000046199 0.000369821 -0.000034678 5 7 0.000103924 0.000051999 0.000142879 6 7 -0.000064152 -0.000030686 0.000158301 7 7 -0.000115709 -0.000109386 -0.000030727 8 7 0.000356354 -0.000197671 -0.000045260 9 7 -0.000172404 -0.000006758 -0.000080712 10 6 0.000065441 -0.000069757 0.000031016 11 6 0.000028178 -0.000053814 -0.000054079 12 6 -0.000149696 0.000033719 0.000025093 13 6 -0.000074774 -0.000033805 -0.000068436 14 6 0.000004021 -0.000086029 -0.000087521 15 6 -0.000028509 0.000084752 0.000046559 16 6 -0.000023667 -0.000031081 0.000008071 17 6 -0.000028115 0.000051837 0.000003262 18 6 -0.000080906 0.000006020 0.000012875 19 6 0.000088402 0.000025216 0.000034111 20 6 0.000004886 -0.000027991 0.000044751 21 6 -0.000129570 -0.000154980 0.000157915 22 6 0.000120755 -0.000008429 -0.000001939 23 6 -0.000137598 -0.000022609 -0.000121363 24 6 0.000095303 -0.000014104 0.000046751 25 6 -0.000006949 0.000293663 -0.000245319 26 6 0.000030115 0.000045531 -0.000078007 27 6 0.000020266 -0.000013837 -0.000170972 28 6 -0.000097501 -0.000027721 0.000025185 29 6 -0.000053320 -0.000024955 0.000164447 30 6 -0.000092305 0.000027056 -0.000220833 31 6 0.000286194 0.000002257 0.000227591 32 1 0.000002551 -0.000020174 0.000000584 33 1 0.000042041 -0.000051035 0.000029345 34 1 -0.000089217 -0.000090320 0.000065473 35 1 -0.000004952 0.000019360 0.000022773 36 1 0.000023988 -0.000017264 0.000004319 37 1 0.000015039 0.000001061 -0.000024690 38 1 -0.000053507 -0.000109009 -0.000057617 39 1 0.000018185 -0.000007155 0.000021405 40 1 -0.000013281 -0.000006768 -0.000008211 41 1 -0.000012645 0.000003791 -0.000005581 42 1 -0.000026290 -0.000064014 0.000022509 43 1 0.000041203 -0.000028995 -0.000000409 44 1 0.000005040 0.000045716 -0.000033446 45 1 -0.000015436 0.000006209 0.000049541 46 1 0.000009260 0.000008634 0.000023582 47 1 0.000031357 0.000000915 0.000015141 48 1 0.000009139 0.000007751 -0.000037230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369821 RMS 0.000091521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334781 RMS 0.000075644 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.41D-06 DEPred=-1.12D-05 R= 3.04D-01 Trust test= 3.04D-01 RLast= 4.40D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00251 0.00432 0.00445 0.00684 0.00783 Eigenvalues --- 0.00917 0.01131 0.01257 0.01463 0.01603 Eigenvalues --- 0.01674 0.01708 0.01759 0.01801 0.01944 Eigenvalues --- 0.01990 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02172 0.02175 0.02191 Eigenvalues --- 0.02208 0.02215 0.02230 0.02237 0.02257 Eigenvalues --- 0.02261 0.02272 0.02314 0.02370 0.02444 Eigenvalues --- 0.02479 0.02521 0.02886 0.03841 0.04748 Eigenvalues --- 0.04940 0.05383 0.05529 0.05634 0.05678 Eigenvalues --- 0.05919 0.06605 0.07446 0.09276 0.12682 Eigenvalues --- 0.14925 0.15750 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16011 0.16040 0.16781 Eigenvalues --- 0.17285 0.18691 0.19585 0.21788 0.21948 Eigenvalues --- 0.22348 0.22585 0.22766 0.23419 0.23658 Eigenvalues --- 0.24061 0.24165 0.24615 0.24803 0.24865 Eigenvalues --- 0.24981 0.24999 0.25000 0.25000 0.25389 Eigenvalues --- 0.26237 0.27696 0.28090 0.28776 0.29389 Eigenvalues --- 0.30212 0.32067 0.32735 0.33585 0.34051 Eigenvalues --- 0.34327 0.34488 0.34543 0.34813 0.35081 Eigenvalues --- 0.35219 0.35372 0.35378 0.35414 0.35496 Eigenvalues --- 0.35547 0.35660 0.35794 0.35896 0.36125 Eigenvalues --- 0.36608 0.38874 0.41361 0.41495 0.42234 Eigenvalues --- 0.42823 0.42928 0.43726 0.44926 0.45373 Eigenvalues --- 0.46394 0.46678 0.46917 0.47032 0.47157 Eigenvalues --- 0.47558 0.48010 0.48428 0.48539 0.51176 Eigenvalues --- 0.52105 0.52735 0.54229 0.55587 0.58685 Eigenvalues --- 0.60743 0.64155 1.22009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.84788645D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94159 0.10703 -0.25357 0.05268 0.15227 Iteration 1 RMS(Cart)= 0.00659560 RMS(Int)= 0.00001023 Iteration 2 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31805 -0.00004 0.00093 -0.00125 -0.00031 3.31774 R2 3.23176 0.00011 0.00093 -0.00084 0.00009 3.23185 R3 2.56419 0.00005 0.00085 -0.00091 -0.00006 2.56413 R4 2.54050 -0.00011 -0.00116 0.00124 0.00008 2.54058 R5 2.66855 0.00012 -0.00127 0.00143 0.00016 2.66871 R6 1.84069 -0.00009 -0.00005 0.00002 -0.00003 1.84067 R7 2.57196 0.00015 -0.00051 0.00052 0.00000 2.57196 R8 2.73849 -0.00020 -0.00060 0.00063 0.00003 2.73852 R9 2.54282 -0.00010 0.00088 -0.00098 -0.00010 2.54272 R10 2.45942 -0.00010 -0.00098 0.00100 0.00002 2.45944 R11 2.60416 -0.00002 -0.00072 0.00059 -0.00013 2.60404 R12 2.50929 -0.00005 0.00030 -0.00029 0.00002 2.50931 R13 2.50476 0.00003 -0.00131 0.00132 0.00001 2.50477 R14 2.56180 0.00005 -0.00057 0.00051 -0.00006 2.56174 R15 2.21012 -0.00012 -0.00030 0.00025 -0.00005 2.21007 R16 2.94435 0.00008 -0.00020 -0.00004 -0.00024 2.94411 R17 2.92139 -0.00010 -0.00005 -0.00004 -0.00009 2.92130 R18 2.89026 -0.00003 -0.00006 -0.00020 -0.00026 2.89000 R19 2.88147 0.00011 -0.00016 0.00014 -0.00002 2.88145 R20 2.83723 0.00003 -0.00039 0.00041 0.00002 2.83725 R21 2.07057 0.00001 0.00061 -0.00051 0.00010 2.07067 R22 2.06689 0.00003 0.00018 -0.00017 0.00001 2.06690 R23 2.06108 0.00012 0.00018 -0.00003 0.00015 2.06123 R24 2.63649 -0.00010 -0.00022 0.00017 -0.00005 2.63643 R25 2.63932 -0.00004 -0.00029 0.00011 -0.00018 2.63914 R26 2.06175 -0.00001 -0.00014 0.00009 -0.00005 2.06170 R27 2.06552 -0.00002 0.00009 -0.00006 0.00004 2.06555 R28 2.06391 0.00000 0.00008 -0.00005 0.00003 2.06394 R29 2.61753 -0.00005 -0.00006 0.00008 0.00003 2.61756 R30 2.62884 0.00002 -0.00015 0.00024 0.00009 2.62893 R31 2.04987 -0.00001 0.00013 -0.00011 0.00002 2.04988 R32 2.60163 -0.00004 0.00005 -0.00001 0.00004 2.60167 R33 2.76612 0.00006 -0.00001 0.00001 -0.00000 2.76612 R34 2.62152 0.00006 0.00010 -0.00013 -0.00002 2.62150 R35 2.04608 0.00001 -0.00001 -0.00000 -0.00001 2.04607 R36 2.62032 0.00000 0.00002 -0.00009 -0.00006 2.62026 R37 2.04781 0.00001 -0.00002 -0.00001 -0.00003 2.04778 R38 2.04334 0.00005 0.00018 -0.00012 0.00006 2.04340 R39 2.04228 0.00003 -0.00001 0.00001 -0.00001 2.04227 R40 2.65437 -0.00004 -0.00054 0.00047 -0.00007 2.65430 R41 2.65308 0.00008 -0.00055 0.00040 -0.00015 2.65293 R42 2.04271 0.00006 -0.00006 0.00010 0.00004 2.04275 R43 2.61440 -0.00007 0.00014 -0.00012 0.00002 2.61442 R44 2.05115 0.00005 0.00035 -0.00028 0.00007 2.05121 R45 2.61657 -0.00005 0.00020 -0.00011 0.00008 2.61666 R46 2.04940 -0.00002 0.00020 -0.00015 0.00004 2.04944 R47 2.65482 0.00002 -0.00047 0.00037 -0.00010 2.65472 R48 2.04978 0.00003 0.00014 -0.00011 0.00002 2.04981 R49 2.65259 -0.00002 -0.00034 0.00028 -0.00006 2.65253 R50 2.05008 0.00004 0.00010 -0.00009 0.00000 2.05009 R51 2.68962 0.00004 0.00073 -0.00059 0.00014 2.68976 A1 1.55789 0.00004 -0.00069 0.00073 0.00004 1.55793 A2 1.86434 0.00000 -0.00009 -0.00002 -0.00011 1.86423 A3 2.09129 -0.00019 -0.00065 0.00052 -0.00012 2.09117 A4 1.91202 0.00009 -0.00024 0.00027 0.00003 1.91205 A5 2.26817 0.00010 0.00067 -0.00065 0.00002 2.26820 A6 1.95036 0.00010 0.00061 -0.00059 0.00002 1.95038 A7 1.77997 0.00012 -0.00090 0.00093 0.00003 1.78000 A8 1.78457 0.00033 -0.00092 0.00103 0.00010 1.78468 A9 1.86358 0.00008 -0.00020 0.00035 0.00015 1.86372 A10 1.89929 0.00003 -0.00072 0.00077 0.00005 1.89934 A11 1.93317 -0.00001 -0.00012 0.00026 0.00014 1.93332 A12 1.92274 -0.00011 0.00033 -0.00025 0.00008 1.92282 A13 1.91574 0.00010 -0.00081 0.00088 0.00007 1.91581 A14 1.92827 -0.00009 0.00146 -0.00192 -0.00046 1.92781 A15 1.93790 0.00011 -0.00081 0.00074 -0.00006 1.93784 A16 1.95799 -0.00013 -0.00066 0.00052 -0.00014 1.95785 A17 1.85023 0.00000 0.00003 0.00011 0.00014 1.85037 A18 1.92990 0.00003 -0.00043 0.00050 0.00008 1.92998 A19 1.90588 -0.00002 0.00151 -0.00151 -0.00001 1.90588 A20 1.87868 0.00001 0.00050 -0.00050 -0.00000 1.87867 A21 1.93330 -0.00018 0.00014 -0.00029 -0.00015 1.93315 A22 1.89969 0.00000 0.00022 -0.00025 -0.00003 1.89966 A23 1.87534 0.00016 0.00061 -0.00045 0.00016 1.87550 A24 1.89840 0.00005 -0.00157 0.00155 -0.00002 1.89837 A25 1.95647 -0.00001 0.00048 -0.00055 -0.00007 1.95639 A26 1.89966 -0.00001 0.00015 -0.00003 0.00012 1.89978 A27 2.14055 -0.00033 0.00105 -0.00155 -0.00050 2.14005 A28 2.11301 0.00026 -0.00095 0.00128 0.00033 2.11334 A29 2.02958 0.00008 -0.00008 0.00024 0.00016 2.02974 A30 1.92718 -0.00005 -0.00152 0.00144 -0.00008 1.92710 A31 1.93237 0.00003 0.00005 -0.00008 -0.00002 1.93235 A32 1.92693 0.00003 0.00042 -0.00034 0.00008 1.92702 A33 1.89458 0.00001 0.00040 -0.00040 0.00000 1.89458 A34 1.89188 0.00000 0.00022 -0.00023 -0.00001 1.89187 A35 1.88981 -0.00002 0.00045 -0.00042 0.00003 1.88984 A36 1.98708 -0.00006 0.00012 -0.00009 0.00003 1.98711 A37 2.11082 0.00008 0.00030 -0.00018 0.00012 2.11095 A38 2.18528 -0.00001 -0.00044 0.00028 -0.00016 2.18512 A39 2.07766 -0.00014 0.00018 -0.00037 -0.00019 2.07747 A40 2.04508 0.00014 -0.00018 0.00045 0.00027 2.04536 A41 2.16039 -0.00001 0.00001 -0.00010 -0.00009 2.16030 A42 2.13365 -0.00005 -0.00003 -0.00007 -0.00009 2.13356 A43 2.05773 -0.00000 -0.00129 0.00138 0.00009 2.05782 A44 2.09179 0.00006 0.00132 -0.00132 0.00000 2.09179 A45 2.00130 -0.00001 -0.00028 0.00027 -0.00001 2.00129 A46 2.08189 0.00004 -0.00103 0.00091 -0.00012 2.08177 A47 2.20000 -0.00003 0.00131 -0.00118 0.00013 2.20013 A48 2.04536 -0.00001 0.00035 -0.00037 -0.00002 2.04535 A49 2.11261 0.00002 0.00018 -0.00017 0.00001 2.11262 A50 2.12521 -0.00001 -0.00053 0.00054 0.00000 2.12521 A51 2.06616 0.00000 0.00046 -0.00046 -0.00000 2.06616 A52 2.12202 0.00001 0.00033 -0.00036 -0.00003 2.12199 A53 2.09501 -0.00001 -0.00079 0.00082 0.00003 2.09504 A54 1.93182 -0.00024 0.00076 -0.00083 -0.00007 1.93176 A55 2.13670 0.00010 -0.00028 0.00043 0.00015 2.13685 A56 2.21459 0.00014 -0.00047 0.00039 -0.00008 2.21451 A57 1.92811 -0.00007 0.00023 -0.00031 -0.00008 1.92803 A58 2.10419 0.00006 0.00029 -0.00025 0.00004 2.10423 A59 2.25086 0.00001 -0.00052 0.00057 0.00004 2.25091 A60 2.06815 -0.00001 0.00025 -0.00032 -0.00006 2.06809 A61 2.08381 0.00003 0.00046 -0.00044 0.00002 2.08384 A62 2.13122 -0.00002 -0.00072 0.00075 0.00004 2.13126 A63 2.12146 -0.00006 0.00098 -0.00084 0.00014 2.12160 A64 2.09195 0.00005 -0.00094 0.00088 -0.00006 2.09189 A65 2.06977 0.00001 -0.00004 -0.00005 -0.00008 2.06969 A66 2.01618 -0.00029 0.00128 -0.00138 -0.00010 2.01608 A67 2.11513 0.00014 -0.00045 0.00053 0.00008 2.11521 A68 2.15184 0.00016 -0.00083 0.00085 0.00002 2.15186 A69 2.11161 0.00001 0.00008 -0.00003 0.00005 2.11167 A70 2.09756 -0.00001 -0.00048 0.00043 -0.00004 2.09752 A71 2.07400 0.00001 0.00039 -0.00041 -0.00001 2.07399 A72 2.11147 -0.00004 -0.00047 0.00045 -0.00002 2.11145 A73 2.07338 0.00001 -0.00104 0.00099 -0.00005 2.07333 A74 2.09834 0.00004 0.00151 -0.00143 0.00008 2.09841 A75 2.09246 0.00002 0.00048 -0.00038 0.00011 2.09257 A76 2.09998 -0.00000 0.00063 -0.00060 0.00003 2.10001 A77 2.09074 -0.00002 -0.00111 0.00097 -0.00014 2.09060 A78 2.09244 0.00004 0.00098 -0.00082 0.00016 2.09260 A79 2.10071 -0.00001 0.00015 -0.00018 -0.00003 2.10068 A80 2.09003 -0.00002 -0.00114 0.00100 -0.00013 2.08990 A81 2.08861 -0.00002 -0.00105 0.00082 -0.00022 2.08839 A82 2.09704 -0.00007 0.00027 -0.00021 0.00006 2.09710 A83 2.09753 0.00009 0.00078 -0.00062 0.00016 2.09770 A84 3.13855 0.00033 0.00086 0.00299 0.00385 3.14240 A85 3.14226 -0.00002 0.00009 -0.00029 -0.00020 3.14206 D1 0.00756 -0.00001 -0.00003 -0.00010 -0.00013 0.00743 D2 -3.13052 -0.00001 0.00214 -0.00185 0.00029 -3.13023 D3 -0.00692 0.00001 -0.00003 0.00024 0.00021 -0.00671 D4 3.14056 0.00002 0.00015 0.00008 0.00023 3.14079 D5 -2.87576 0.00002 0.00390 -0.00537 -0.00147 -2.87723 D6 -0.80074 -0.00005 0.00380 -0.00507 -0.00127 -0.80201 D7 1.32226 -0.00015 0.00506 -0.00679 -0.00173 1.32054 D8 3.00772 0.00004 -0.00044 0.00027 -0.00018 3.00755 D9 0.01405 0.00006 0.00083 -0.00056 0.00026 0.01431 D10 -1.03266 0.00002 0.00194 -0.00122 0.00072 -1.03194 D11 1.05375 -0.00003 0.00023 0.00034 0.00058 1.05433 D12 3.10817 0.00004 0.00087 -0.00007 0.00079 3.10897 D13 1.92675 -0.00001 0.00025 -0.00008 0.00017 1.92692 D14 -2.27003 -0.00007 -0.00146 0.00149 0.00003 -2.27000 D15 -0.21561 0.00001 -0.00082 0.00107 0.00025 -0.21536 D16 -0.02070 -0.00006 -0.00083 0.00063 -0.00019 -0.02089 D17 3.13255 -0.00005 -0.00202 0.00146 -0.00056 3.13199 D18 -2.99470 -0.00000 0.00077 -0.00045 0.00032 -2.99438 D19 0.15855 0.00001 -0.00042 0.00038 -0.00005 0.15850 D20 -0.00586 0.00001 0.00008 -0.00007 0.00001 -0.00586 D21 3.13204 0.00001 -0.00220 0.00177 -0.00043 3.13160 D22 0.00034 0.00000 -0.00010 0.00027 0.00016 0.00051 D23 3.14067 -0.00001 0.00037 -0.00042 -0.00005 3.14063 D24 -0.00341 -0.00004 -0.00063 0.00037 -0.00026 -0.00367 D25 3.12948 -0.00002 -0.00059 0.00043 -0.00015 3.12933 D26 0.01712 0.00003 0.00040 -0.00036 0.00003 0.01715 D27 -3.13678 0.00002 0.00166 -0.00124 0.00042 -3.13635 D28 -0.00839 0.00000 0.00016 -0.00001 0.00015 -0.00824 D29 -3.14108 -0.00001 0.00012 -0.00008 0.00004 -3.14104 D30 -0.95528 0.00001 0.00676 -0.00567 0.00109 -0.95419 D31 1.21405 0.00004 0.00510 -0.00406 0.00104 1.21509 D32 -3.02318 -0.00002 0.00537 -0.00432 0.00104 -3.02213 D33 -3.01498 -0.00002 0.00755 -0.00665 0.00090 -3.01407 D34 -0.84565 0.00001 0.00590 -0.00504 0.00085 -0.84479 D35 1.20031 -0.00005 0.00616 -0.00530 0.00086 1.20117 D36 1.14113 0.00010 0.00605 -0.00466 0.00139 1.14251 D37 -2.97273 0.00012 0.00439 -0.00306 0.00134 -2.97140 D38 -0.92677 0.00006 0.00465 -0.00331 0.00134 -0.92543 D39 1.28299 -0.00017 -0.00335 -0.00471 -0.00806 1.27494 D40 -0.80419 -0.00009 -0.00271 -0.00520 -0.00791 -0.81210 D41 -2.90568 -0.00010 -0.00216 -0.00585 -0.00800 -2.91368 D42 -2.96263 -0.00011 -0.00382 -0.00398 -0.00781 -2.97044 D43 1.23337 -0.00003 -0.00319 -0.00447 -0.00766 1.22571 D44 -0.86812 -0.00005 -0.00263 -0.00512 -0.00775 -0.87587 D45 -0.84300 -0.00011 -0.00366 -0.00431 -0.00797 -0.85097 D46 -2.93018 -0.00004 -0.00302 -0.00480 -0.00782 -2.93801 D47 1.25152 -0.00005 -0.00247 -0.00545 -0.00791 1.24360 D48 -3.06572 0.00017 -0.00464 0.01104 0.00640 -3.05932 D49 0.06479 0.00013 -0.00199 0.00770 0.00572 0.07051 D50 1.16394 0.00002 -0.00382 0.00991 0.00609 1.17003 D51 -1.98874 -0.00002 -0.00117 0.00657 0.00541 -1.98333 D52 -0.95983 0.00015 -0.00465 0.01090 0.00624 -0.95359 D53 2.17068 0.00011 -0.00200 0.00756 0.00556 2.17624 D54 1.11846 -0.00004 -0.00057 -0.00034 -0.00090 1.11755 D55 -0.98028 -0.00004 -0.00012 -0.00072 -0.00084 -0.98111 D56 -3.07289 -0.00006 -0.00099 0.00008 -0.00091 -3.07380 D57 -1.06673 0.00002 0.00119 -0.00192 -0.00073 -1.06746 D58 3.11772 0.00002 0.00164 -0.00231 -0.00067 3.11706 D59 1.02511 0.00001 0.00076 -0.00151 -0.00074 1.02437 D60 -3.13074 0.00001 -0.00009 -0.00068 -0.00077 -3.13151 D61 1.05371 0.00001 0.00036 -0.00107 -0.00070 1.05300 D62 -1.03890 -0.00000 -0.00051 -0.00027 -0.00078 -1.03968 D63 1.78601 -0.00007 0.00039 -0.00185 -0.00145 1.78456 D64 -1.35164 -0.00007 0.00282 -0.00381 -0.00099 -1.35263 D65 -2.32341 -0.00000 -0.00147 -0.00011 -0.00158 -2.32499 D66 0.82212 -0.00000 0.00097 -0.00208 -0.00111 0.82101 D67 -0.24287 -0.00000 0.00042 -0.00196 -0.00155 -0.24441 D68 2.90267 -0.00001 0.00285 -0.00393 -0.00108 2.90159 D69 -0.00209 0.00007 0.00007 0.00022 0.00028 -0.00180 D70 3.12782 -0.00001 0.00128 -0.00171 -0.00043 3.12739 D71 -3.13309 0.00011 -0.00246 0.00339 0.00093 -3.13216 D72 -0.00318 0.00003 -0.00125 0.00147 0.00022 -0.00296 D73 -3.12995 0.00000 -0.00128 0.00163 0.00035 -3.12960 D74 0.01758 0.00003 -0.00138 0.00204 0.00066 0.01823 D75 0.00123 -0.00004 0.00122 -0.00151 -0.00029 0.00094 D76 -3.13443 -0.00002 0.00112 -0.00111 0.00001 -3.13441 D77 3.13335 -0.00008 0.00158 -0.00232 -0.00074 3.13260 D78 -0.00627 -0.00007 0.00136 -0.00196 -0.00060 -0.00687 D79 0.00324 0.00000 0.00039 -0.00043 -0.00004 0.00320 D80 -3.13638 0.00002 0.00017 -0.00007 0.00010 -3.13628 D81 0.00048 0.00003 -0.00035 0.00054 0.00019 0.00067 D82 -3.14048 0.00001 -0.00051 0.00058 0.00008 -3.14041 D83 3.13603 0.00000 -0.00026 0.00013 -0.00012 3.13590 D84 -0.00494 -0.00001 -0.00042 0.00018 -0.00023 -0.00517 D85 0.00535 -0.00001 0.00008 -0.00034 -0.00026 0.00509 D86 3.14042 -0.00002 -0.00011 -0.00017 -0.00028 3.14014 D87 -3.13488 -0.00000 -0.00043 0.00040 -0.00003 -3.13491 D88 0.00019 -0.00001 -0.00062 0.00057 -0.00005 0.00013 D89 -3.10130 -0.00005 0.00162 -0.00393 -0.00231 -3.10360 D90 0.03964 -0.00004 0.00191 -0.00412 -0.00221 0.03743 D91 0.03888 -0.00006 0.00216 -0.00470 -0.00255 0.03634 D92 -3.10337 -0.00005 0.00244 -0.00489 -0.00245 -3.10581 D93 3.14102 0.00001 -0.00026 0.00035 0.00010 3.14111 D94 -0.00132 -0.00002 0.00057 -0.00066 -0.00008 -0.00140 D95 -0.00256 -0.00001 -0.00003 -0.00002 -0.00005 -0.00261 D96 3.13829 -0.00003 0.00080 -0.00102 -0.00023 3.13806 D97 3.14040 -0.00002 0.00024 -0.00041 -0.00017 3.14023 D98 -0.00045 0.00001 -0.00059 0.00060 0.00001 -0.00044 D99 -0.00182 -0.00001 0.00040 -0.00046 -0.00006 -0.00187 D100 3.14053 0.00002 -0.00044 0.00055 0.00012 3.14065 D101 -3.14096 0.00000 0.00019 -0.00022 -0.00003 -3.14099 D102 0.00400 -0.00001 0.00048 -0.00067 -0.00020 0.00380 D103 0.00128 -0.00000 -0.00009 -0.00003 -0.00012 0.00115 D104 -3.13695 -0.00001 0.00019 -0.00049 -0.00029 -3.13724 D105 -3.14158 -0.00000 -0.00024 0.00024 -0.00000 -3.14158 D106 0.00044 0.00000 0.00013 -0.00008 0.00005 0.00049 D107 -0.00063 0.00000 0.00004 0.00006 0.00009 -0.00053 D108 3.14139 0.00001 0.00041 -0.00027 0.00014 3.14154 D109 -0.00106 0.00000 0.00008 -0.00001 0.00007 -0.00099 D110 -3.14077 -0.00000 0.00009 -0.00012 -0.00003 -3.14080 D111 3.13721 0.00001 -0.00021 0.00044 0.00024 3.13744 D112 -0.00250 0.00001 -0.00019 0.00033 0.00014 -0.00236 D113 -0.00023 -0.00000 0.00003 -0.00004 -0.00001 -0.00024 D114 -3.14151 -0.00000 0.00011 -0.00013 -0.00001 -3.14152 D115 3.14093 -0.00000 -0.00035 0.00029 -0.00006 3.14087 D116 -0.00035 -0.00000 -0.00026 0.00020 -0.00006 -0.00041 D117 0.00018 0.00000 -0.00001 0.00002 0.00002 0.00020 D118 -3.14043 -0.00000 -0.00010 0.00004 -0.00006 -3.14049 D119 3.13990 0.00000 -0.00002 0.00013 0.00011 3.14001 D120 -0.00071 0.00000 -0.00011 0.00015 0.00003 -0.00068 D121 0.00046 -0.00000 -0.00004 -0.00000 -0.00005 0.00041 D122 3.14107 0.00000 0.00005 -0.00001 0.00003 3.14110 D123 -3.14145 -0.00000 -0.00013 0.00008 -0.00004 -3.14149 D124 -0.00084 0.00000 -0.00004 0.00007 0.00003 -0.00080 Item Value Threshold Converged? Maximum Force 0.000335 0.000002 NO RMS Force 0.000076 0.000001 NO Maximum Displacement 0.047487 0.000006 NO RMS Displacement 0.006599 0.000004 NO Predicted change in Energy=-7.976703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763230 -1.452424 2.598686 2 9 0 -3.563362 -1.052885 1.720222 3 9 0 -6.946760 -1.000761 -1.523720 4 8 0 -0.805550 0.386662 -1.192659 5 7 0 -2.253489 2.000280 0.854992 6 7 0 1.599014 -1.024389 0.202335 7 7 0 -2.020154 2.784475 -0.232657 8 7 0 -3.922410 3.428876 0.824573 9 7 0 8.783858 0.606682 -1.741975 10 6 0 -1.524558 -0.151340 -0.102731 11 6 0 -0.843676 -1.504499 0.261397 12 6 0 -1.432166 0.829420 1.088627 13 6 0 -2.985777 -0.393552 -0.483518 14 6 0 -0.763379 -2.421253 -0.954382 15 6 0 0.516620 -1.309755 0.866287 16 6 0 -3.940004 -0.830220 0.435823 17 6 0 -3.437876 -0.171197 -1.786046 18 6 0 2.689444 -0.894756 1.034823 19 6 0 -5.272285 -1.041607 0.121202 20 6 0 -4.764260 -0.370186 -2.155448 21 6 0 -3.392457 2.390730 1.455656 22 6 0 2.418906 -1.089721 2.370569 23 6 0 -5.659621 -0.803405 -1.189393 24 6 0 3.996306 -0.575127 0.458141 25 6 0 -3.050808 3.620915 -0.195782 26 6 0 5.147797 -0.476387 1.256396 27 6 0 4.116686 -0.360327 -0.923968 28 6 0 6.377112 -0.172894 0.698972 29 6 0 5.341502 -0.056652 -1.493997 30 6 0 6.484786 0.040118 -0.685422 31 6 0 7.747038 0.351344 -1.264918 32 1 0 -1.481666 -1.969105 1.021518 33 1 0 -0.391460 1.145352 1.204476 34 1 0 -1.768325 0.374709 2.021359 35 1 0 -0.123489 -1.981623 -1.720907 36 1 0 -1.756075 -2.584518 -1.381748 37 1 0 -0.347703 -3.391306 -0.673156 38 1 0 -1.063230 1.323176 -1.265412 39 1 0 -2.716108 0.162345 -2.523940 40 1 0 -5.976903 -1.376753 0.871867 41 1 0 -5.103234 -0.195325 -3.169743 42 1 0 -3.779574 1.901373 2.338789 43 1 0 3.093089 -1.045533 3.214069 44 1 0 -3.164909 4.401680 -0.934632 45 1 0 5.085102 -0.641445 2.327395 46 1 0 3.229759 -0.435778 -1.543522 47 1 0 7.259553 -0.100073 1.325545 48 1 0 5.423065 0.107479 -2.563261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432914 0.000000 3 F 8.754552 4.687564 0.000000 4 O 4.496398 4.261771 6.304681 0.000000 5 N 4.905327 3.433104 6.057335 2.982141 0.000000 6 N 2.573761 5.380977 8.718376 3.117530 4.941292 7 N 5.806466 4.573900 6.345573 2.854186 1.361025 8 N 6.994983 4.584461 5.855156 4.799907 2.197068 9 N 9.349424 12.930383 15.814039 9.607648 11.424071 10 C 3.771531 2.879698 5.669303 1.412219 2.465369 11 C 2.836861 3.119104 6.378717 2.385837 3.824056 12 C 3.508113 2.912727 6.370610 2.406854 1.449162 13 C 4.967519 2.371664 4.140061 2.421777 2.838713 14 C 3.986659 4.106804 6.369941 2.818322 5.004420 15 C 1.755670 4.176294 7.842808 2.977451 4.316244 16 C 5.213974 1.356878 3.592976 3.735982 3.321411 17 C 6.206183 3.617600 3.615143 2.755441 3.618448 18 C 2.543022 6.292245 9.970647 4.338051 5.731157 19 C 6.537136 2.340387 2.347617 4.870104 4.347948 20 C 7.370630 4.114493 2.357967 4.143811 4.581030 21 C 5.774607 3.457989 5.745604 4.209745 1.345547 22 C 1.710220 6.017627 10.143427 5.027267 5.803134 23 C 7.484904 3.594774 1.344415 4.997827 4.862293 24 C 3.975470 7.679172 11.129224 5.167978 6.771274 25 C 6.935034 5.077222 6.188841 4.061445 2.089569 26 C 4.688157 8.742527 12.421044 6.495002 7.814988 27 C 4.984720 8.151963 11.098184 4.985839 7.022556 28 C 6.063149 10.031468 13.533340 7.448624 8.901366 29 C 6.297524 9.519468 12.324512 6.170379 8.211736 30 C 6.763819 10.389757 13.497874 7.316172 9.086945 31 C 8.182578 11.781683 14.758145 8.552965 10.354881 32 H 2.791770 2.379307 6.105995 3.302930 4.047155 33 H 3.166318 3.893481 7.417601 2.548202 2.078508 34 H 3.174979 2.313194 6.424616 3.355144 2.058708 35 H 4.441307 4.953448 6.896230 2.520521 5.198818 36 H 4.844832 3.903127 5.428780 3.125246 5.125505 37 H 3.962119 4.640790 7.070058 3.840905 5.919161 38 H 5.096191 4.561834 6.331140 0.974038 2.524144 39 H 6.399576 4.495279 4.500186 2.339415 3.874171 40 H 6.958235 2.578717 2.611671 5.840787 5.026774 41 H 8.322889 5.197920 2.599366 4.766305 5.398169 42 H 5.652661 3.026056 5.776887 4.859043 2.130814 43 H 2.443869 6.822021 11.101676 6.055560 6.590001 44 H 7.885756 6.079415 6.620860 4.664068 3.130521 45 H 4.405662 8.679508 12.638271 6.938844 7.937354 46 H 4.926989 7.561701 10.192209 4.133186 6.461676 47 H 6.756623 10.871941 14.517193 8.463105 9.753506 48 H 7.126925 10.022501 12.462801 6.383739 8.613747 6 7 8 9 10 6 N 0.000000 7 N 5.272100 0.000000 8 N 7.120735 2.269706 0.000000 9 N 7.619889 11.124185 13.266544 0.000000 10 C 3.257603 2.980186 4.407667 10.465427 0.000000 11 C 2.490127 4.474761 5.842427 10.057833 1.557956 12 C 3.661990 2.431823 3.609461 10.603257 1.545885 13 C 4.678532 3.330949 4.147209 11.878909 1.529323 14 C 2.978275 5.403700 6.882453 10.046811 2.541103 15 C 1.301477 4.940204 6.493176 8.878231 2.539158 16 C 5.547336 4.147133 4.276837 12.988616 2.566184 17 C 5.481957 3.627527 4.473324 12.246543 2.548476 18 C 1.377998 6.109301 7.902823 6.863440 4.427698 19 C 6.871800 5.033933 4.722511 14.274573 3.858521 20 C 6.817506 4.602079 4.901235 13.589582 3.841512 21 C 6.176458 2.211030 1.325467 12.714965 3.518485 22 C 2.318994 6.441385 7.938521 7.765527 4.748545 23 C 7.394154 5.199418 4.998616 14.522664 4.324901 24 C 2.452403 6.925455 8.881012 5.399799 5.565439 25 C 6.584693 1.327869 1.355615 12.309980 4.070381 26 C 3.742354 8.014364 9.884645 4.835722 6.817126 27 C 2.836936 6.930259 9.057732 4.835983 5.704537 28 C 4.878721 8.951427 10.911859 3.515450 7.942266 29 C 4.221407 7.991055 10.165861 3.514444 7.006238 30 C 5.078588 8.948212 11.048687 2.592881 8.032794 31 C 6.468668 10.118484 12.247987 1.169520 9.357663 32 H 3.324777 4.945650 5.927412 10.938581 2.137766 33 H 3.110313 2.721162 4.222134 9.651850 2.161969 34 H 4.074960 3.309226 3.924323 11.205582 2.201797 35 H 2.753575 5.341153 7.084120 9.275807 2.816278 36 H 4.024916 5.496930 6.761787 11.018335 2.758594 37 H 3.187238 6.413378 7.844527 10.025551 3.493960 38 H 3.840948 2.029207 4.120305 9.884615 1.933610 39 H 5.240343 3.551041 4.830934 11.535082 2.716697 40 H 7.613603 5.847364 5.226590 15.121053 4.719625 41 H 7.548403 5.197217 5.521208 13.983314 4.713324 42 H 6.484884 3.238482 2.155578 13.272855 3.906373 43 H 3.362030 7.259072 8.657208 7.725091 5.755293 44 H 7.309574 2.102043 2.148245 12.562916 4.910479 45 H 4.100651 8.293097 9.998062 5.639007 7.059271 46 H 2.460449 6.296823 8.467404 5.654567 4.975973 47 H 5.844456 9.841828 11.736300 3.497526 8.899618 48 H 4.853145 8.246183 10.480791 3.495518 7.375002 11 12 13 14 15 11 C 0.000000 12 C 2.545154 0.000000 13 C 2.525410 2.526066 0.000000 14 C 1.524796 3.897183 3.045051 0.000000 15 C 1.501407 2.902287 3.863701 2.487701 0.000000 16 C 3.173692 3.077306 1.395141 3.815102 4.502971 17 C 3.563648 3.645251 1.396572 3.592680 4.895837 18 C 3.667821 4.468036 5.896160 4.267213 2.218512 19 C 4.454941 4.379860 2.452301 4.836377 5.842814 20 C 4.743289 4.802701 2.441086 4.653653 6.156409 21 C 4.805762 2.532813 3.417311 5.989617 5.414963 22 C 3.907057 4.489681 6.151509 4.791160 2.435154 23 C 5.078351 5.072167 2.795654 5.161962 6.529024 24 C 4.932329 5.642568 7.047636 5.296980 3.579732 25 C 5.599134 3.473061 4.025291 6.505043 6.177866 26 C 6.159934 6.710379 8.318004 6.603941 4.721704 27 C 5.226798 6.021278 7.116184 5.297487 4.131211 28 C 7.355571 7.882975 9.439845 7.666505 5.972087 29 C 6.590455 7.303263 8.395126 6.569025 5.515496 30 C 7.549084 8.151587 9.482637 7.659411 6.312604 31 C 8.920435 9.488177 10.786972 8.956054 7.718823 32 H 1.095752 2.799768 2.647612 2.150477 2.109973 33 H 2.848790 1.093756 3.456592 4.185649 2.639418 34 H 2.735666 1.090758 2.889088 4.205039 3.064732 35 H 2.162371 4.184266 3.499399 1.091006 2.748585 36 H 2.167681 4.226422 2.668204 1.093044 3.441486 37 H 2.163197 4.700476 3.997740 1.092190 2.729431 38 H 3.221039 2.433395 2.693455 3.769270 3.737966 39 H 3.747329 3.891547 2.131916 3.598839 4.910320 40 H 5.170978 5.056563 3.427913 5.622011 6.493871 41 H 5.624099 5.714942 3.426182 5.356951 7.008156 42 H 4.953283 2.867458 3.723200 6.215103 5.562093 43 H 4.942372 5.339558 7.144917 5.843024 3.495724 44 H 6.457675 4.456121 4.819735 7.233267 7.029755 45 H 6.337477 6.795054 8.549957 6.938479 4.842778 46 H 4.581787 5.501134 6.305416 4.498260 3.732578 47 H 8.292596 8.744488 10.407960 8.657562 6.865960 48 H 7.060397 7.800748 8.676692 6.874232 6.151712 16 17 18 19 20 16 C 0.000000 17 C 2.371317 0.000000 18 C 6.656767 6.784164 0.000000 19 C 1.385151 2.785725 8.015323 0.000000 20 C 2.757847 1.391169 8.124697 2.427351 0.000000 21 C 3.422629 4.132090 6.925391 4.134665 4.748113 22 C 6.651791 7.240375 1.376743 8.013513 8.520590 23 C 2.366248 2.385756 8.640739 1.387238 1.386583 24 C 7.940440 7.776027 1.463767 9.286437 9.144417 25 C 4.582816 4.130239 7.406494 5.174413 4.764986 26 C 9.131630 9.113911 2.503523 10.496964 10.483360 27 C 8.184136 7.605942 2.481833 9.471499 8.965927 28 C 10.341384 10.124688 3.772635 11.696022 11.502905 29 C 9.511518 8.784981 3.759090 10.781071 10.132239 30 C 10.520976 9.985753 4.270580 11.834251 11.352109 31 C 11.869101 11.209234 5.693929 13.166792 12.563687 32 H 2.771917 3.865442 4.307269 4.004949 4.839946 33 H 4.133507 4.467345 3.699026 5.456988 5.719032 34 H 2.946518 4.193060 4.738829 4.230164 5.193864 35 H 4.532439 3.777174 4.085085 5.548612 4.931766 36 H 3.339262 2.969180 5.334581 4.123490 3.814584 37 H 4.549025 4.599652 4.286515 5.513947 5.552508 38 H 3.975820 2.853621 4.928779 5.023051 4.166205 39 H 3.353104 1.084752 6.557610 3.870442 2.148093 40 H 2.153553 3.868401 8.681270 1.082731 3.412963 41 H 3.841394 2.165322 8.882196 3.402219 1.083639 42 H 3.332960 4.628884 7.167068 3.975803 5.131058 43 H 7.565012 8.271585 2.221435 8.918818 9.540741 44 H 5.463671 4.659466 8.136611 5.931711 5.178709 45 H 9.223135 9.475372 2.733877 10.597305 10.824943 46 H 7.448415 6.677288 2.674035 8.684647 8.017674 47 H 11.258544 11.141007 4.647789 12.624734 12.520478 48 H 9.876277 8.899326 4.628538 11.086805 10.206668 21 22 23 24 25 21 C 0.000000 22 C 6.835390 0.000000 23 C 4.726396 8.832775 0.000000 24 C 8.024037 2.531873 9.798133 0.000000 25 C 2.087421 7.661202 5.231422 8.227769 0.000000 26 C 9.010883 3.010715 11.085536 1.404597 9.279753 27 C 8.343750 3.777360 9.789941 1.403871 8.231251 28 C 10.128634 4.393427 12.200263 2.426526 10.201924 29 C 9.537934 4.954157 11.030645 2.426769 9.254227 30 C 10.376393 5.210278 12.184094 2.806919 10.197519 31 C 11.646844 6.609268 13.456509 4.230280 11.332546 32 H 4.779934 4.219920 4.868500 5.680559 5.932314 33 H 3.258841 3.775379 6.105881 4.771746 3.893747 34 H 2.649937 4.449653 5.180644 6.047877 4.135012 35 H 6.316184 4.898923 5.685020 4.868182 6.502586 36 H 5.956652 5.809025 4.295001 6.364961 6.449049 37 H 6.872723 4.713351 5.931291 5.299161 7.530332 38 H 3.737537 5.582804 5.065070 5.672133 3.220897 39 H 4.610893 7.203629 3.373123 7.381949 4.182588 40 H 4.605877 8.533353 2.162912 10.013924 5.888853 41 H 5.568551 9.384967 2.145021 9.803439 5.255529 42 H 1.081320 6.882500 4.826849 8.374616 3.148329 43 H 7.547332 1.080725 9.800971 2.938064 8.435062 44 H 3.131960 8.500520 5.777664 8.831275 1.080978 45 H 9.045608 2.703963 11.306772 2.164252 9.525080 46 H 7.799869 4.050338 8.904023 2.147945 7.597280 47 H 10.940126 5.050083 13.180465 3.409816 11.066333 48 H 9.953811 5.899232 11.204604 3.410346 9.473948 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.383490 2.789013 0.000000 29 C 2.788971 1.384675 2.427986 0.000000 30 C 2.413498 2.413537 1.404819 1.403658 0.000000 31 C 3.714595 3.715128 2.451201 2.450620 1.423361 32 H 6.799497 6.141224 8.067888 7.519370 8.391364 33 H 5.772010 5.207756 6.914252 6.449296 7.216372 34 H 7.010156 6.621826 8.270231 7.943138 8.692092 35 H 6.238312 4.608991 7.168343 5.798546 6.987773 36 H 7.685537 6.296500 8.734647 7.535138 8.676715 37 H 6.513098 5.401899 7.580505 6.645356 7.645765 38 H 6.940807 5.457316 7.839370 6.555667 7.678227 39 H 8.748710 7.037057 9.653300 8.126120 9.383578 40 H 11.167698 10.302363 12.413737 11.638139 12.638290 41 H 11.169304 9.490925 12.114694 10.579219 11.853671 42 H 9.301789 8.838087 10.495230 10.085541 10.861271 43 H 2.894518 4.317477 4.227531 5.310285 5.280935 44 H 9.884191 8.700486 10.707267 9.620221 10.592542 45 H 1.085456 3.404147 2.130866 3.874372 3.391270 46 H 3.394121 1.084518 3.873464 2.146078 3.399708 47 H 2.146138 3.873713 1.084711 3.410370 2.159607 48 H 3.873816 2.147731 3.410423 1.084858 2.158256 31 32 33 34 35 31 C 0.000000 32 H 9.786790 0.000000 33 H 8.541868 3.304825 0.000000 34 H 10.066891 2.564240 1.776779 0.000000 35 H 8.221670 3.060342 4.290413 4.718299 0.000000 36 H 9.946964 2.495941 4.739479 4.509802 1.773090 37 H 8.937697 2.486050 4.910059 4.843703 1.770667 38 H 8.863706 4.030416 2.565783 3.492794 3.465874 39 H 10.540317 4.317082 4.502374 4.647918 3.458777 40 H 13.996383 4.536566 6.137493 4.701179 6.430459 41 H 13.002180 5.816246 6.567497 6.196298 5.485239 42 H 12.175881 4.690009 3.652061 2.544914 6.702667 43 H 6.608466 5.156418 4.580450 5.203171 5.964615 44 H 11.644093 6.873626 4.782413 5.186986 7.114424 45 H 4.579984 6.825719 5.869099 6.935105 6.731586 46 H 4.593799 5.579252 4.812971 6.192424 3.696671 47 H 2.674307 8.943972 7.752661 9.067092 8.205511 48 H 2.673203 8.052214 7.005835 8.532658 5.986499 36 37 38 39 40 36 H 0.000000 37 H 1.771024 0.000000 38 H 3.970345 4.805111 0.000000 39 H 3.125943 4.654373 2.379795 0.000000 40 H 4.934862 6.175226 6.000147 4.953091 0.000000 41 H 4.484266 6.249986 4.717410 2.498672 4.300428 42 H 6.169292 6.990136 4.550066 5.272695 4.210253 43 H 6.855976 5.696685 6.553740 8.254119 9.373387 44 H 7.140847 8.290697 3.742147 4.549647 6.675406 45 H 8.020909 6.788255 7.387150 9.221736 11.181556 46 H 5.431555 4.721326 4.647689 6.055766 9.564631 47 H 9.735680 8.526275 8.832181 10.695850 13.305620 48 H 7.757762 7.008264 6.725649 8.139453 11.998430 41 42 43 44 45 41 H 0.000000 42 H 6.040873 0.000000 43 H 10.423801 7.528869 0.000000 44 H 5.466744 4.164689 9.276119 0.000000 45 H 11.585324 9.222176 2.217564 10.204734 0.000000 46 H 8.493597 8.346577 4.798453 8.041363 4.297511 47 H 13.155045 11.264758 4.671171 11.577720 2.454593 48 H 10.548103 10.580015 6.335279 9.738885 4.959196 46 47 48 46 H 0.000000 47 H 4.958174 0.000000 48 H 2.479030 4.305645 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2925594 0.0606817 0.0594298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6991195121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000123 0.000364 0.000405 Rot= 1.000000 -0.000006 -0.000059 0.000013 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3056 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1664 1527. Error on total polarization charges = 0.01010 SCF Done: E(RM06L) = -1795.28989842 A.U. after 9 cycles NFock= 9 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 -0.000034449 0.000002652 -0.000014021 2 9 -0.000038575 -0.000064769 0.000063755 3 9 0.000131442 0.000036015 0.000045802 4 8 -0.000053286 0.000011904 0.000032208 5 7 0.000075571 -0.000138223 0.000134374 6 7 -0.000111199 -0.000036955 0.000126472 7 7 -0.000224431 0.000086574 -0.000006772 8 7 0.000335737 -0.000148250 -0.000029170 9 7 -0.000058331 -0.000011332 0.000039676 10 6 0.000058819 0.000097527 -0.000057356 11 6 0.000031199 -0.000090757 -0.000001273 12 6 0.000037501 0.000053909 0.000092809 13 6 -0.000063939 0.000036993 0.000004700 14 6 -0.000015417 -0.000105903 -0.000081114 15 6 -0.000015211 0.000056981 -0.000010858 16 6 -0.000085322 0.000005237 -0.000056281 17 6 -0.000069498 0.000021695 -0.000076151 18 6 -0.000050103 -0.000012507 0.000052363 19 6 0.000112597 0.000016221 0.000085359 20 6 0.000046454 -0.000020681 0.000035142 21 6 -0.000152488 -0.000153569 0.000143522 22 6 0.000108523 0.000013760 -0.000022276 23 6 -0.000181106 -0.000036198 -0.000126189 24 6 0.000091209 -0.000012811 0.000082793 25 6 -0.000051002 0.000293371 -0.000243208 26 6 0.000050316 0.000035141 -0.000010612 27 6 0.000061901 0.000008941 -0.000234694 28 6 -0.000091816 -0.000035068 0.000075374 29 6 -0.000068121 -0.000016326 0.000075209 30 6 -0.000003681 0.000013768 -0.000056262 31 6 0.000036068 0.000008878 -0.000037807 32 1 -0.000015507 -0.000009391 0.000018290 33 1 0.000015008 0.000017844 -0.000007649 34 1 0.000043995 0.000039066 -0.000043380 35 1 0.000002372 0.000022464 0.000021846 36 1 0.000037023 -0.000014583 0.000009890 37 1 0.000001904 0.000010523 -0.000017966 38 1 0.000011979 0.000036929 -0.000047464 39 1 0.000037322 0.000024244 0.000038864 40 1 -0.000021401 -0.000004706 -0.000004365 41 1 -0.000018530 0.000003283 -0.000015621 42 1 0.000007436 -0.000064790 0.000013296 43 1 0.000039007 -0.000029822 0.000001378 44 1 0.000008886 0.000027558 -0.000024684 45 1 -0.000011487 0.000010525 0.000029105 46 1 0.000035036 0.000011423 0.000019274 47 1 0.000017028 -0.000003079 0.000026562 48 1 0.000000565 0.000006293 -0.000042886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335737 RMS 0.000076541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300320 RMS 0.000057528 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.74D-06 DEPred=-7.98D-06 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.0454D-01 8.7347D-02 Trust test= 5.94D-01 RLast= 2.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00329 0.00404 0.00560 0.00658 0.00845 Eigenvalues --- 0.00916 0.01111 0.01283 0.01476 0.01601 Eigenvalues --- 0.01677 0.01706 0.01759 0.01801 0.01948 Eigenvalues --- 0.02041 0.02044 0.02120 0.02127 0.02147 Eigenvalues --- 0.02160 0.02171 0.02173 0.02184 0.02208 Eigenvalues --- 0.02214 0.02227 0.02233 0.02247 0.02257 Eigenvalues --- 0.02261 0.02273 0.02317 0.02396 0.02458 Eigenvalues --- 0.02503 0.02598 0.02934 0.03891 0.04936 Eigenvalues --- 0.04981 0.05398 0.05537 0.05640 0.05679 Eigenvalues --- 0.05946 0.06600 0.07412 0.09270 0.12717 Eigenvalues --- 0.14863 0.15941 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16029 0.16139 0.16927 Eigenvalues --- 0.17293 0.18800 0.19713 0.21866 0.22272 Eigenvalues --- 0.22357 0.22551 0.23254 0.23432 0.23726 Eigenvalues --- 0.24049 0.24500 0.24669 0.24836 0.24911 Eigenvalues --- 0.24991 0.25000 0.25000 0.25234 0.26134 Eigenvalues --- 0.27757 0.27974 0.28393 0.29211 0.29956 Eigenvalues --- 0.31524 0.31868 0.32794 0.33302 0.34120 Eigenvalues --- 0.34326 0.34516 0.34559 0.34795 0.35184 Eigenvalues --- 0.35300 0.35375 0.35378 0.35472 0.35530 Eigenvalues --- 0.35593 0.35673 0.35776 0.35899 0.36034 Eigenvalues --- 0.36673 0.38970 0.41422 0.41544 0.42239 Eigenvalues --- 0.42857 0.42888 0.44151 0.44921 0.45580 Eigenvalues --- 0.46404 0.46704 0.46885 0.47056 0.47416 Eigenvalues --- 0.47556 0.48041 0.48467 0.48923 0.51683 Eigenvalues --- 0.52020 0.52825 0.54384 0.55427 0.59132 Eigenvalues --- 0.61011 0.64272 1.21830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.30419961D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84246 0.31988 0.07851 -0.11479 -0.13285 RFO-DIIS coefs: 0.00679 Iteration 1 RMS(Cart)= 0.00580905 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31774 0.00002 -0.00052 0.00030 -0.00022 3.31751 R2 3.23185 0.00008 -0.00019 0.00035 0.00017 3.23201 R3 2.56413 0.00006 -0.00026 0.00025 -0.00000 2.56412 R4 2.54058 -0.00014 0.00037 -0.00041 -0.00004 2.54054 R5 2.66871 0.00001 0.00007 0.00007 0.00014 2.66885 R6 1.84067 0.00003 0.00002 -0.00000 0.00002 1.84068 R7 2.57196 0.00024 -0.00032 0.00052 0.00020 2.57217 R8 2.73852 -0.00007 0.00029 -0.00031 -0.00002 2.73850 R9 2.54272 -0.00007 -0.00001 -0.00012 -0.00014 2.54258 R10 2.45944 -0.00009 0.00023 -0.00027 -0.00004 2.45940 R11 2.60404 0.00004 -0.00014 0.00007 -0.00007 2.60397 R12 2.50931 -0.00003 0.00008 -0.00009 -0.00001 2.50930 R13 2.50477 0.00005 -0.00005 0.00010 0.00006 2.50483 R14 2.56174 0.00001 -0.00010 0.00006 -0.00004 2.56170 R15 2.21007 -0.00007 0.00001 -0.00008 -0.00006 2.21001 R16 2.94411 0.00019 -0.00079 0.00089 0.00011 2.94422 R17 2.92130 0.00002 -0.00018 0.00018 0.00001 2.92131 R18 2.89000 0.00014 -0.00005 0.00004 -0.00002 2.88998 R19 2.88145 0.00010 -0.00012 0.00021 0.00009 2.88154 R20 2.83725 0.00004 -0.00008 0.00016 0.00008 2.83733 R21 2.07067 0.00003 0.00000 0.00014 0.00014 2.07081 R22 2.06690 0.00002 -0.00002 0.00004 0.00002 2.06692 R23 2.06123 -0.00007 0.00004 -0.00004 0.00001 2.06124 R24 2.63643 0.00009 0.00020 -0.00015 0.00005 2.63648 R25 2.63914 0.00004 -0.00016 0.00005 -0.00011 2.63903 R26 2.06170 -0.00001 0.00006 -0.00011 -0.00006 2.06165 R27 2.06555 -0.00004 0.00001 -0.00001 -0.00001 2.06555 R28 2.06394 -0.00001 0.00003 -0.00002 0.00001 2.06395 R29 2.61756 -0.00005 0.00011 -0.00013 -0.00002 2.61754 R30 2.62893 -0.00002 0.00011 -0.00006 0.00005 2.62898 R31 2.04988 0.00000 0.00000 0.00003 0.00003 2.04991 R32 2.60167 -0.00006 0.00012 -0.00013 -0.00001 2.60165 R33 2.76612 0.00007 -0.00012 0.00020 0.00007 2.76619 R34 2.62150 0.00007 -0.00017 0.00021 0.00004 2.62154 R35 2.04607 0.00001 -0.00003 0.00004 0.00000 2.04607 R36 2.62026 -0.00001 -0.00015 0.00009 -0.00006 2.62020 R37 2.04778 0.00002 -0.00007 0.00007 -0.00000 2.04778 R38 2.04340 0.00003 -0.00005 0.00013 0.00008 2.04348 R39 2.04227 0.00003 -0.00006 0.00008 0.00002 2.04230 R40 2.65430 -0.00002 0.00002 -0.00008 -0.00007 2.65424 R41 2.65293 0.00016 -0.00033 0.00037 0.00003 2.65297 R42 2.04275 0.00004 -0.00009 0.00017 0.00008 2.04283 R43 2.61442 -0.00010 0.00013 -0.00020 -0.00007 2.61435 R44 2.05121 0.00003 -0.00002 0.00011 0.00008 2.05130 R45 2.61666 -0.00010 0.00019 -0.00020 -0.00001 2.61664 R46 2.04944 -0.00004 0.00010 -0.00011 -0.00001 2.04943 R47 2.65472 0.00008 -0.00015 0.00014 -0.00001 2.65471 R48 2.04981 0.00003 -0.00004 0.00009 0.00005 2.04986 R49 2.65253 0.00000 -0.00004 -0.00001 -0.00004 2.65248 R50 2.05009 0.00004 -0.00009 0.00014 0.00005 2.05014 R51 2.68976 -0.00002 0.00010 -0.00001 0.00009 2.68985 A1 1.55793 0.00004 -0.00002 0.00012 0.00010 1.55803 A2 1.86423 0.00009 -0.00051 0.00068 0.00017 1.86440 A3 2.09117 0.00019 -0.00002 0.00028 0.00027 2.09143 A4 1.91205 -0.00004 0.00006 -0.00011 -0.00005 1.91200 A5 2.26820 -0.00016 -0.00011 -0.00019 -0.00030 2.26790 A6 1.95038 0.00008 -0.00028 0.00041 0.00013 1.95051 A7 1.78000 0.00017 -0.00073 0.00110 0.00037 1.78037 A8 1.78468 0.00030 -0.00115 0.00174 0.00059 1.78527 A9 1.86372 0.00009 -0.00107 0.00150 0.00043 1.86415 A10 1.89934 -0.00001 -0.00047 0.00045 -0.00002 1.89931 A11 1.93332 -0.00006 0.00030 -0.00044 -0.00014 1.93318 A12 1.92282 -0.00008 0.00035 -0.00040 -0.00006 1.92276 A13 1.91581 0.00000 0.00075 -0.00081 -0.00005 1.91575 A14 1.92781 0.00006 0.00010 -0.00024 -0.00014 1.92767 A15 1.93784 0.00007 -0.00011 0.00030 0.00019 1.93803 A16 1.95785 -0.00000 -0.00031 0.00036 0.00006 1.95791 A17 1.85037 -0.00004 0.00036 -0.00049 -0.00012 1.85024 A18 1.92998 -0.00003 -0.00010 0.00020 0.00010 1.93008 A19 1.90588 0.00001 0.00009 -0.00011 -0.00003 1.90585 A20 1.87867 -0.00001 0.00010 -0.00033 -0.00023 1.87845 A21 1.93315 0.00000 -0.00016 0.00011 -0.00005 1.93309 A22 1.89966 0.00004 0.00013 0.00014 0.00027 1.89993 A23 1.87550 -0.00005 -0.00023 -0.00004 -0.00028 1.87523 A24 1.89837 0.00001 0.00010 0.00004 0.00015 1.89852 A25 1.95639 0.00001 0.00002 -0.00014 -0.00012 1.95627 A26 1.89978 -0.00000 0.00015 -0.00011 0.00005 1.89983 A27 2.14005 0.00015 0.00004 -0.00008 -0.00005 2.14000 A28 2.11334 -0.00012 -0.00002 -0.00002 -0.00004 2.11330 A29 2.02974 -0.00003 -0.00002 0.00010 0.00008 2.02983 A30 1.92710 -0.00005 0.00035 -0.00056 -0.00021 1.92689 A31 1.93235 0.00003 -0.00009 0.00016 0.00006 1.93241 A32 1.92702 0.00002 -0.00000 0.00010 0.00009 1.92711 A33 1.89458 0.00001 -0.00013 0.00018 0.00005 1.89463 A34 1.89187 0.00001 -0.00010 0.00009 -0.00000 1.89186 A35 1.88984 -0.00002 -0.00003 0.00004 0.00001 1.88985 A36 1.98711 -0.00007 0.00026 -0.00034 -0.00009 1.98702 A37 2.11095 0.00006 -0.00012 0.00032 0.00021 2.11115 A38 2.18512 0.00000 -0.00014 0.00002 -0.00012 2.18501 A39 2.07747 0.00009 0.00017 -0.00013 0.00004 2.07750 A40 2.04536 -0.00008 -0.00009 0.00016 0.00007 2.04542 A41 2.16030 -0.00001 -0.00007 -0.00003 -0.00010 2.16020 A42 2.13356 0.00002 0.00005 -0.00006 -0.00002 2.13354 A43 2.05782 -0.00007 0.00039 -0.00050 -0.00011 2.05771 A44 2.09179 0.00004 -0.00044 0.00057 0.00013 2.09192 A45 2.00129 -0.00000 0.00005 -0.00005 -0.00001 2.00128 A46 2.08177 0.00008 -0.00023 0.00026 0.00004 2.08180 A47 2.20013 -0.00008 0.00018 -0.00021 -0.00003 2.20010 A48 2.04535 0.00003 -0.00003 0.00007 0.00004 2.04539 A49 2.11262 0.00000 -0.00005 0.00007 0.00002 2.11264 A50 2.12521 -0.00003 0.00007 -0.00014 -0.00006 2.12515 A51 2.06616 0.00000 -0.00006 0.00005 -0.00001 2.06615 A52 2.12199 0.00001 -0.00012 0.00013 0.00001 2.12200 A53 2.09504 -0.00001 0.00018 -0.00018 -0.00000 2.09504 A54 1.93176 -0.00015 0.00065 -0.00096 -0.00031 1.93144 A55 2.13685 0.00003 0.00002 0.00009 0.00012 2.13697 A56 2.21451 0.00012 -0.00068 0.00087 0.00019 2.21471 A57 1.92803 -0.00005 0.00000 -0.00014 -0.00014 1.92789 A58 2.10423 0.00005 -0.00017 0.00029 0.00012 2.10435 A59 2.25091 0.00000 0.00017 -0.00016 0.00001 2.25092 A60 2.06809 -0.00000 -0.00009 0.00004 -0.00005 2.06804 A61 2.08384 0.00002 -0.00004 0.00009 0.00005 2.08388 A62 2.13126 -0.00001 0.00013 -0.00013 0.00000 2.13126 A63 2.12160 -0.00011 0.00034 -0.00041 -0.00007 2.12153 A64 2.09189 0.00008 -0.00017 0.00025 0.00008 2.09198 A65 2.06969 0.00003 -0.00017 0.00016 -0.00001 2.06968 A66 2.01608 -0.00028 0.00116 -0.00177 -0.00061 2.01546 A67 2.11521 0.00013 -0.00050 0.00080 0.00030 2.11551 A68 2.15186 0.00016 -0.00065 0.00097 0.00032 2.15218 A69 2.11167 -0.00002 0.00009 -0.00008 0.00001 2.11168 A70 2.09752 0.00000 0.00003 -0.00006 -0.00003 2.09749 A71 2.07399 0.00001 -0.00011 0.00014 0.00002 2.07401 A72 2.11145 -0.00003 0.00012 -0.00018 -0.00006 2.11138 A73 2.07333 0.00002 0.00001 -0.00001 -0.00000 2.07333 A74 2.09841 0.00001 -0.00013 0.00019 0.00006 2.09848 A75 2.09257 -0.00000 0.00008 -0.00001 0.00008 2.09265 A76 2.10001 -0.00001 -0.00001 0.00000 -0.00001 2.10001 A77 2.09060 0.00001 -0.00007 0.00000 -0.00007 2.09053 A78 2.09260 -0.00001 0.00008 0.00003 0.00011 2.09271 A79 2.10068 0.00000 -0.00004 0.00002 -0.00003 2.10066 A80 2.08990 0.00001 -0.00004 -0.00004 -0.00008 2.08982 A81 2.08839 0.00003 -0.00020 0.00007 -0.00012 2.08827 A82 2.09710 -0.00001 0.00016 -0.00012 0.00004 2.09714 A83 2.09770 -0.00002 0.00004 0.00004 0.00008 2.09778 A84 3.14240 -0.00002 -0.00099 0.00235 0.00136 3.14376 A85 3.14206 -0.00000 0.00002 -0.00017 -0.00014 3.14192 D1 0.00743 -0.00000 0.00020 -0.00027 -0.00006 0.00737 D2 -3.13023 -0.00003 0.00040 -0.00090 -0.00050 -3.13073 D3 -0.00671 -0.00000 -0.00022 0.00035 0.00014 -0.00658 D4 3.14079 0.00002 -0.00038 0.00099 0.00060 3.14139 D5 -2.87723 0.00002 0.00030 -0.00170 -0.00140 -2.87864 D6 -0.80201 -0.00004 -0.00014 -0.00111 -0.00125 -0.80326 D7 1.32054 -0.00000 -0.00013 -0.00139 -0.00152 1.31902 D8 3.00755 0.00001 0.00010 0.00018 0.00028 3.00783 D9 0.01431 0.00005 0.00051 0.00030 0.00081 0.01512 D10 -1.03194 -0.00002 0.00200 -0.00195 0.00005 -1.03189 D11 1.05433 0.00002 0.00211 -0.00174 0.00037 1.05469 D12 3.10897 0.00000 0.00223 -0.00181 0.00042 3.10938 D13 1.92692 -0.00004 0.00152 -0.00208 -0.00057 1.92635 D14 -2.27000 -0.00000 0.00163 -0.00187 -0.00025 -2.27025 D15 -0.21536 -0.00002 0.00175 -0.00195 -0.00020 -0.21556 D16 -0.02089 -0.00005 -0.00057 -0.00032 -0.00089 -0.02178 D17 3.13199 -0.00002 -0.00005 -0.00077 -0.00082 3.13117 D18 -2.99438 -0.00005 -0.00013 -0.00023 -0.00036 -2.99474 D19 0.15850 -0.00002 0.00039 -0.00068 -0.00029 0.15821 D20 -0.00586 0.00001 -0.00013 0.00009 -0.00004 -0.00589 D21 3.13160 0.00003 -0.00033 0.00076 0.00042 3.13203 D22 0.00051 -0.00001 -0.00004 0.00019 0.00015 0.00065 D23 3.14063 -0.00002 0.00017 -0.00054 -0.00037 3.14026 D24 -0.00367 -0.00002 -0.00031 -0.00018 -0.00049 -0.00416 D25 3.12933 -0.00002 -0.00011 -0.00026 -0.00036 3.12897 D26 0.01715 0.00004 0.00034 0.00021 0.00055 0.01770 D27 -3.13635 0.00000 -0.00020 0.00068 0.00048 -3.13588 D28 -0.00824 -0.00001 -0.00001 -0.00001 -0.00002 -0.00826 D29 -3.14104 -0.00001 -0.00021 0.00006 -0.00015 -3.14119 D30 -0.95419 0.00002 0.00268 0.00040 0.00308 -0.95111 D31 1.21509 0.00004 0.00224 0.00116 0.00340 1.21849 D32 -3.02213 0.00000 0.00242 0.00066 0.00309 -3.01905 D33 -3.01407 0.00004 0.00368 -0.00078 0.00289 -3.01118 D34 -0.84479 0.00005 0.00324 -0.00002 0.00322 -0.84158 D35 1.20117 0.00001 0.00342 -0.00052 0.00290 1.20407 D36 1.14251 0.00001 0.00284 0.00030 0.00314 1.14565 D37 -2.97140 0.00002 0.00239 0.00107 0.00346 -2.96794 D38 -0.92543 -0.00001 0.00257 0.00057 0.00314 -0.92229 D39 1.27494 0.00005 0.00386 -0.00036 0.00350 1.27844 D40 -0.81210 -0.00000 0.00374 -0.00062 0.00311 -0.80899 D41 -2.91368 -0.00001 0.00346 -0.00043 0.00303 -2.91065 D42 -2.97044 0.00010 0.00249 0.00149 0.00397 -2.96647 D43 1.22571 0.00005 0.00236 0.00122 0.00358 1.22929 D44 -0.87587 0.00004 0.00209 0.00141 0.00350 -0.87237 D45 -0.85097 0.00009 0.00373 0.00005 0.00378 -0.84719 D46 -2.93801 0.00004 0.00360 -0.00022 0.00339 -2.93462 D47 1.24360 0.00003 0.00333 -0.00002 0.00331 1.24691 D48 -3.05932 -0.00000 -0.00048 -0.00023 -0.00071 -3.06003 D49 0.07051 0.00000 -0.00066 -0.00007 -0.00074 0.06977 D50 1.17003 -0.00007 0.00019 -0.00131 -0.00112 1.16891 D51 -1.98333 -0.00007 0.00001 -0.00115 -0.00115 -1.98448 D52 -0.95359 -0.00001 -0.00080 -0.00012 -0.00092 -0.95451 D53 2.17624 -0.00001 -0.00099 0.00004 -0.00095 2.17529 D54 1.11755 0.00001 -0.00173 0.00096 -0.00078 1.11678 D55 -0.98111 0.00001 -0.00173 0.00099 -0.00074 -0.98186 D56 -3.07380 -0.00000 -0.00163 0.00078 -0.00086 -3.07466 D57 -1.06746 -0.00002 -0.00118 0.00012 -0.00107 -1.06853 D58 3.11706 -0.00002 -0.00118 0.00015 -0.00103 3.11603 D59 1.02437 -0.00003 -0.00108 -0.00006 -0.00115 1.02323 D60 -3.13151 0.00001 -0.00130 0.00047 -0.00083 -3.13235 D61 1.05300 0.00001 -0.00130 0.00050 -0.00080 1.05221 D62 -1.03968 -0.00000 -0.00120 0.00029 -0.00091 -1.04059 D63 1.78456 -0.00005 -0.00086 -0.00126 -0.00212 1.78244 D64 -1.35263 -0.00008 -0.00064 -0.00197 -0.00261 -1.35524 D65 -2.32499 0.00002 -0.00130 -0.00045 -0.00175 -2.32674 D66 0.82101 -0.00001 -0.00108 -0.00116 -0.00224 0.81877 D67 -0.24441 0.00000 -0.00120 -0.00067 -0.00186 -0.24627 D68 2.90159 -0.00002 -0.00098 -0.00138 -0.00235 2.89923 D69 -0.00180 -0.00002 -0.00040 0.00009 -0.00031 -0.00211 D70 3.12739 0.00000 -0.00029 0.00015 -0.00014 3.12725 D71 -3.13216 -0.00002 -0.00022 -0.00006 -0.00028 -3.13244 D72 -0.00296 -0.00000 -0.00011 -0.00000 -0.00011 -0.00307 D73 -3.12960 -0.00001 0.00052 -0.00054 -0.00002 -3.12961 D74 0.01823 -0.00001 0.00080 -0.00083 -0.00002 0.01821 D75 0.00094 -0.00000 0.00035 -0.00039 -0.00005 0.00090 D76 -3.13441 -0.00001 0.00063 -0.00068 -0.00005 -3.13447 D77 3.13260 0.00003 -0.00006 0.00037 0.00031 3.13291 D78 -0.00687 0.00002 -0.00007 0.00028 0.00021 -0.00667 D79 0.00320 0.00001 -0.00018 0.00032 0.00014 0.00334 D80 -3.13628 -0.00000 -0.00019 0.00022 0.00004 -3.13624 D81 0.00067 0.00001 -0.00029 0.00045 0.00016 0.00083 D82 -3.14041 -0.00000 -0.00000 -0.00007 -0.00008 -3.14048 D83 3.13590 0.00001 -0.00057 0.00074 0.00017 3.13607 D84 -0.00517 0.00000 -0.00029 0.00022 -0.00007 -0.00524 D85 0.00509 0.00000 0.00020 -0.00039 -0.00019 0.00490 D86 3.14014 -0.00002 0.00038 -0.00109 -0.00071 3.13943 D87 -3.13491 0.00002 -0.00004 0.00040 0.00036 -3.13455 D88 0.00013 -0.00001 0.00014 -0.00030 -0.00015 -0.00002 D89 -3.10360 -0.00004 -0.00186 -0.00124 -0.00310 -3.10670 D90 0.03743 -0.00004 -0.00179 -0.00130 -0.00309 0.03434 D91 0.03634 -0.00005 -0.00162 -0.00206 -0.00368 0.03266 D92 -3.10581 -0.00005 -0.00154 -0.00213 -0.00367 -3.10949 D93 3.14111 0.00001 -0.00019 0.00037 0.00018 3.14129 D94 -0.00140 -0.00000 0.00024 -0.00026 -0.00001 -0.00141 D95 -0.00261 0.00001 -0.00018 0.00046 0.00028 -0.00233 D96 3.13806 0.00000 0.00025 -0.00016 0.00009 3.13815 D97 3.14023 -0.00001 0.00042 -0.00074 -0.00032 3.13991 D98 -0.00044 -0.00000 -0.00002 -0.00011 -0.00013 -0.00057 D99 -0.00187 -0.00000 0.00014 -0.00022 -0.00009 -0.00196 D100 3.14065 0.00000 -0.00030 0.00040 0.00010 3.14075 D101 -3.14099 -0.00001 0.00002 -0.00021 -0.00019 -3.14118 D102 0.00380 -0.00001 -0.00011 -0.00030 -0.00041 0.00339 D103 0.00115 -0.00001 -0.00005 -0.00015 -0.00020 0.00096 D104 -3.13724 -0.00001 -0.00018 -0.00023 -0.00041 -3.13765 D105 -3.14158 0.00001 -0.00004 0.00020 0.00016 -3.14143 D106 0.00049 0.00000 -0.00003 0.00019 0.00016 0.00064 D107 -0.00053 0.00000 0.00003 0.00014 0.00016 -0.00037 D108 3.14154 0.00000 0.00004 0.00012 0.00016 -3.14149 D109 -0.00099 0.00000 0.00005 0.00005 0.00010 -0.00090 D110 -3.14080 0.00000 -0.00004 0.00004 -0.00000 -3.14080 D111 3.13744 0.00001 0.00018 0.00013 0.00031 3.13775 D112 -0.00236 0.00001 0.00009 0.00012 0.00021 -0.00215 D113 -0.00024 -0.00000 0.00000 -0.00003 -0.00003 -0.00026 D114 -3.14152 -0.00000 0.00003 -0.00011 -0.00008 3.14158 D115 3.14087 0.00000 -0.00001 -0.00001 -0.00002 3.14085 D116 -0.00041 -0.00000 0.00002 -0.00010 -0.00008 -0.00049 D117 0.00020 0.00000 -0.00002 0.00006 0.00004 0.00024 D118 -3.14049 0.00000 -0.00008 0.00006 -0.00002 -3.14051 D119 3.14001 0.00000 0.00007 0.00007 0.00014 3.14016 D120 -0.00068 0.00000 0.00000 0.00008 0.00008 -0.00060 D121 0.00041 -0.00000 -0.00001 -0.00007 -0.00008 0.00033 D122 3.14110 -0.00000 0.00006 -0.00007 -0.00002 3.14108 D123 -3.14149 0.00000 -0.00004 0.00001 -0.00002 -3.14151 D124 -0.00080 0.00000 0.00003 0.00001 0.00004 -0.00076 Item Value Threshold Converged? Maximum Force 0.000300 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.032010 0.000006 NO RMS Displacement 0.005809 0.000004 NO Predicted change in Energy=-2.519596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761494 -1.448612 2.596356 2 9 0 -3.558700 -1.053060 1.720111 3 9 0 -6.948968 -0.999244 -1.516625 4 8 0 -0.807365 0.388444 -1.198072 5 7 0 -2.255550 1.999899 0.854019 6 7 0 1.600358 -1.023378 0.200788 7 7 0 -2.029481 2.784904 -0.234714 8 7 0 -3.928799 3.423135 0.830521 9 7 0 8.788553 0.599042 -1.738152 10 6 0 -1.524057 -0.149540 -0.106516 11 6 0 -0.842517 -1.502595 0.257007 12 6 0 -1.429653 0.831619 1.084361 13 6 0 -2.985980 -0.391964 -0.484421 14 6 0 -0.760422 -2.418452 -0.959390 15 6 0 0.516994 -1.307503 0.863649 16 6 0 -3.938151 -0.829437 0.436709 17 6 0 -3.440775 -0.168969 -1.785838 18 6 0 2.689887 -0.893478 1.034355 19 6 0 -5.271027 -1.040862 0.124693 20 6 0 -4.767878 -0.368151 -2.152649 21 6 0 -3.393428 2.386276 1.459204 22 6 0 2.417765 -1.087132 2.369963 23 6 0 -5.661131 -0.802032 -1.184987 24 6 0 3.997715 -0.575567 0.458816 25 6 0 -3.062293 3.618468 -0.193515 26 6 0 5.147577 -0.473064 1.258882 27 6 0 4.120704 -0.366297 -0.923930 28 6 0 6.377852 -0.171493 0.702623 29 6 0 5.346560 -0.064551 -1.492730 30 6 0 6.488263 0.035868 -0.682409 31 6 0 7.751603 0.345133 -1.260695 32 1 0 -1.480953 -1.968243 1.016219 33 1 0 -0.389403 1.150532 1.196177 34 1 0 -1.760960 0.376004 2.018390 35 1 0 -0.120765 -1.977270 -1.725175 36 1 0 -1.752668 -2.582790 -1.387382 37 1 0 -0.343487 -3.388136 -0.678739 38 1 0 -1.066303 1.324573 -1.271428 39 1 0 -2.720517 0.165251 -2.524920 40 1 0 -5.974061 -1.376609 0.876576 41 1 0 -5.109012 -0.192723 -3.166120 42 1 0 -3.775712 1.895209 2.343545 43 1 0 3.091130 -1.043068 3.214137 44 1 0 -3.181848 4.399140 -0.931660 45 1 0 5.082767 -0.633453 2.330510 46 1 0 3.235004 -0.444515 -1.544883 47 1 0 7.259047 -0.095724 1.330641 48 1 0 5.430192 0.095232 -2.562520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425872 0.000000 3 F 8.750416 4.687566 0.000000 4 O 4.498197 4.261874 6.304478 0.000000 5 N 4.902093 3.430579 6.053346 2.984142 0.000000 6 N 2.573571 5.378206 8.720153 3.122047 4.943171 7 N 5.807509 4.570538 6.337541 2.857385 1.361132 8 N 6.989345 4.578718 5.847047 4.802904 2.196797 9 N 9.349573 12.928405 15.820024 9.613411 11.430396 10 C 3.770524 2.879702 5.669221 1.412292 2.465319 11 C 2.836956 3.117756 6.378705 2.386319 3.823682 12 C 3.505240 2.913595 6.370246 2.406895 1.449152 13 C 4.965003 2.371712 4.139989 2.421714 2.836540 14 C 3.987498 4.107844 6.373599 2.817417 5.004566 15 C 1.755553 4.172475 7.842278 2.980076 4.315784 16 C 5.209042 1.356876 3.592961 3.735983 3.318198 17 C 6.204851 3.617624 3.615143 2.755181 3.616295 18 C 2.542975 6.288129 9.971270 4.342560 5.732494 19 C 6.531974 2.340422 2.347582 4.870000 4.344105 20 C 7.368473 4.114545 2.357957 4.143587 4.578156 21 C 5.767396 3.453175 5.741008 4.211908 1.345475 22 C 1.710308 6.011788 10.141448 5.030871 5.802388 23 C 7.481092 3.594834 1.344396 4.997645 4.858637 24 C 3.975476 7.675824 11.131565 5.173334 6.774402 25 C 6.933976 5.072628 6.179007 4.065328 2.089959 26 C 4.688097 8.737756 12.422025 6.499242 7.815737 27 C 4.984788 8.150818 11.103582 4.993060 7.029693 28 C 6.063063 10.027337 13.535670 7.453422 8.903565 29 C 6.297545 9.518568 12.331027 6.177606 8.219565 30 C 6.763864 10.387460 13.502835 7.322322 9.092430 31 C 8.182664 11.779775 14.764133 8.559306 10.361147 32 H 2.792028 2.376985 6.103560 3.303147 4.046289 33 H 3.168693 3.895480 7.416787 2.547136 2.078701 34 H 3.166393 2.315828 6.426746 3.354866 2.058498 35 H 4.442239 4.954145 6.901042 2.519099 5.198790 36 H 4.845363 3.906192 5.433770 3.123727 5.126188 37 H 3.963456 4.641622 7.073983 3.840241 5.919143 38 H 5.098151 4.562289 6.329771 0.974047 2.527429 39 H 6.399720 4.495233 4.500279 2.338908 3.872901 40 H 6.952016 2.578799 2.611563 5.840747 5.022812 41 H 8.321432 5.197971 2.599375 4.766040 5.395494 42 H 5.641923 3.021267 5.774801 4.860502 2.130855 43 H 2.444039 6.815604 11.098901 6.059297 6.589142 44 H 7.886257 6.074570 6.608777 4.668493 3.130981 45 H 4.405514 8.673154 12.637124 6.941816 7.935077 46 H 4.927101 7.562071 10.199108 4.141840 6.471172 47 H 6.756518 10.867006 14.518642 8.467338 9.754299 48 H 7.127005 10.022958 12.471383 6.391777 8.623869 6 7 8 9 10 6 N 0.000000 7 N 5.279054 0.000000 8 N 7.123175 2.269245 0.000000 9 N 7.619834 11.138589 13.277975 0.000000 10 C 3.258834 2.980411 4.407360 10.467690 0.000000 11 C 2.490070 4.475860 5.840964 10.057586 1.558012 12 C 3.660967 2.432093 3.609172 10.603414 1.545889 13 C 4.680032 3.327121 4.144027 11.882490 1.529314 14 C 2.977503 5.404681 6.882334 10.044633 2.541356 15 C 1.301457 4.943555 6.491926 8.878230 2.539289 16 C 5.546923 4.142137 4.270778 12.989979 2.566165 17 C 5.485409 3.622582 4.470649 12.253512 2.548392 18 C 1.377963 6.116655 7.904536 6.863536 4.428584 19 C 6.871829 5.027254 4.714555 14.276948 3.858458 20 C 6.820734 4.595547 4.896652 13.597208 3.841461 21 C 6.176346 2.211021 1.325497 12.720768 3.518009 22 C 2.318953 6.446317 7.936703 7.765741 4.748683 23 C 7.395850 5.192111 4.991521 14.527985 4.324838 24 C 2.452434 6.935477 8.885798 5.399861 5.566962 25 C 6.591094 1.327865 1.355594 12.326613 4.070826 26 C 3.742348 8.022179 9.886580 4.836148 6.817601 27 C 2.837056 6.944772 9.068207 4.835665 5.707755 28 C 4.878728 8.961145 10.916261 3.516047 7.943258 29 C 4.221537 8.006746 10.178100 3.513958 7.009578 30 C 5.078745 8.961562 11.057925 2.592893 8.035129 31 C 6.468892 10.132854 12.258836 1.169487 9.360272 32 H 3.324481 4.945515 5.923967 10.938019 2.137772 33 H 3.110600 2.721852 4.222055 9.651389 2.162091 34 H 4.069448 3.309288 3.923719 11.200606 2.201715 35 H 2.753454 5.342562 7.084989 9.274346 2.816004 36 H 4.024529 5.497037 6.762083 11.016553 2.759273 37 H 3.184994 6.414528 7.843835 10.020683 3.494237 38 H 3.845955 2.033483 4.125049 9.892543 1.933796 39 H 5.245215 3.547557 4.830397 11.544083 2.716484 40 H 7.612706 5.840622 5.217544 15.121996 4.719608 41 H 7.552596 5.190656 5.517288 13.993151 4.713273 42 H 6.481643 3.238565 2.155745 13.274075 3.905605 43 H 3.362003 7.264200 8.654941 7.725433 5.755440 44 H 7.318172 2.102247 2.148442 12.584978 4.911174 45 H 4.100601 8.297567 9.995709 5.639673 7.058569 46 H 2.460592 6.313517 8.480644 5.654049 4.980418 47 H 5.844473 9.850133 11.738841 3.498511 8.900070 48 H 4.853327 8.264366 10.496589 3.494566 7.379258 11 12 13 14 15 11 C 0.000000 12 C 2.545151 0.000000 13 C 2.525401 2.525943 0.000000 14 C 1.524846 3.897146 3.047189 0.000000 15 C 1.501448 2.900688 3.863461 2.487864 0.000000 16 C 3.173071 3.077519 1.395168 3.817332 4.501015 17 C 3.564087 3.644698 1.396514 3.595481 4.896935 18 C 3.667857 4.466438 5.896920 4.266754 2.218563 19 C 4.454481 4.379875 2.452249 4.839272 5.841091 20 C 4.743612 4.802231 2.441047 4.656963 6.157134 21 C 4.803721 2.532564 3.415012 5.988967 5.412032 22 C 3.907254 4.487427 6.150710 4.791437 2.435257 23 C 5.078304 5.071899 2.795600 5.165332 6.528525 24 C 4.932338 5.641613 7.049497 5.295979 3.579810 25 C 5.599612 3.473472 4.021693 6.506118 6.180136 26 C 6.159945 6.707653 8.318680 6.603765 4.721737 27 C 5.226791 6.022847 7.120308 5.295090 4.131347 28 C 7.355551 7.880932 9.441347 7.665902 5.972110 29 C 6.590465 7.304901 8.399709 6.566622 5.515629 30 C 7.549153 8.151569 9.485964 7.657926 6.312764 31 C 8.920561 9.488488 10.790811 8.954482 7.719042 32 H 1.095824 2.801160 2.646069 2.150554 2.109892 33 H 2.850690 1.093768 3.456287 4.185901 2.640846 34 H 2.734070 1.090762 2.890417 4.204430 3.058872 35 H 2.162241 4.182886 3.501731 1.090976 2.749061 36 H 2.167767 4.227533 2.671351 1.093041 3.441637 37 H 2.163312 4.700491 3.999698 1.092194 2.729180 38 H 3.221656 2.434084 2.692776 3.768443 3.740749 39 H 3.748027 3.890666 2.131806 3.601163 4.912523 40 H 5.170346 5.056787 3.427895 5.624788 6.491436 41 H 5.624637 5.714328 3.426145 5.360388 7.009544 42 H 4.949984 2.867187 3.721858 6.213616 5.556508 43 H 4.942608 5.337404 7.143847 5.843326 3.495840 44 H 6.458783 4.456651 4.815918 7.234890 7.033516 45 H 6.337493 6.790503 8.549084 6.939201 4.842758 46 H 4.581759 5.504585 6.310941 4.494736 3.732740 47 H 8.292607 8.741518 10.408785 8.657435 6.865987 48 H 7.060430 7.803812 8.682616 6.871124 6.151896 16 17 18 19 20 16 C 0.000000 17 C 2.371353 0.000000 18 C 6.655236 6.787003 0.000000 19 C 1.385140 2.785705 8.014073 0.000000 20 C 2.757899 1.391196 8.127190 2.427341 0.000000 21 C 3.418045 4.130595 6.924161 4.129354 4.745678 22 C 6.648424 7.241284 1.376736 8.010050 8.520822 23 C 2.366286 2.385744 8.641374 1.387257 1.386551 24 C 7.939957 7.780419 1.463805 9.286427 9.148682 25 C 4.576917 4.125944 7.413022 5.166150 4.758188 26 C 9.129810 9.117158 2.503477 10.495527 10.486458 27 C 8.186023 7.613000 2.481941 9.474136 8.973106 28 C 10.340383 10.129060 3.772584 11.695562 11.507325 29 C 9.513866 8.792841 3.759147 10.784359 10.140489 30 C 10.521943 9.992262 4.270669 11.836032 11.358941 31 C 11.870600 11.216478 5.694065 13.169251 12.571466 32 H 2.769573 3.863911 4.307128 4.002439 4.837963 33 H 4.134088 4.465911 3.699485 5.457155 5.717699 34 H 2.948722 4.194153 4.731802 4.232513 5.195468 35 H 4.534721 3.781018 4.085264 5.551943 4.936360 36 H 3.343335 2.972373 5.334312 4.128288 3.818605 37 H 4.551129 4.602380 4.284783 5.516870 5.555894 38 H 3.975551 2.851912 4.934100 5.022364 4.164556 39 H 3.353101 1.084766 6.562150 3.870434 2.148207 40 H 2.153557 3.868383 8.678843 1.082733 3.412927 41 H 3.841445 2.165354 8.885824 3.402211 1.083638 42 H 3.329581 4.628695 7.162034 3.972377 5.130590 43 H 7.561121 8.272218 2.221447 8.914614 9.540541 44 H 5.457330 4.654491 8.145814 5.922345 5.170433 45 H 9.219645 9.476857 2.733771 10.593991 10.826093 46 H 7.451780 6.685806 2.674170 8.688824 8.026289 47 H 11.256762 11.144684 4.647733 12.623405 12.524155 48 H 9.880093 8.908821 4.628642 11.091795 10.216817 21 22 23 24 25 21 C 0.000000 22 C 6.831106 0.000000 23 C 4.722238 8.831054 0.000000 24 C 8.025104 2.531882 9.800341 0.000000 25 C 2.087924 7.664537 5.222815 8.237668 0.000000 26 C 9.009147 3.010557 11.086428 1.404562 9.287199 27 C 8.349740 3.777477 9.795014 1.403889 8.246654 28 C 10.128796 4.393257 12.202367 2.426472 10.211915 29 C 9.545044 4.954181 11.036659 2.426736 9.271537 30 C 10.380691 5.210284 12.188619 2.806969 10.212108 31 C 11.652289 6.609303 13.461915 4.230376 11.348742 32 H 4.776571 4.220069 4.866132 5.680321 5.930887 33 H 3.258898 3.776917 6.105208 4.771784 3.894393 34 H 2.649309 4.441409 5.182734 6.041531 4.135162 35 H 6.315942 4.899657 5.689344 4.867902 6.504679 36 H 5.957076 5.809230 4.299784 6.364299 6.449499 37 H 6.871447 4.713143 5.934776 5.296283 7.531258 38 H 3.741534 5.587018 5.063830 5.678781 3.226116 39 H 4.610749 7.206267 3.373169 7.388243 4.180547 40 H 4.599829 8.528584 2.162893 10.012618 5.879990 41 H 5.566694 9.386189 2.144990 9.809139 5.248868 42 H 1.081364 6.874170 4.824982 8.371566 3.148851 43 H 7.542525 1.080737 9.798596 2.938069 8.438402 44 H 3.132511 8.506207 5.767427 8.844618 1.081019 45 H 9.040123 2.703630 11.305683 2.164238 9.528459 46 H 7.808587 4.050538 8.910587 2.147955 7.615115 47 H 10.938560 5.049861 13.181740 3.409782 11.074671 48 H 9.963906 5.899330 11.212499 3.410342 9.494614 26 27 28 29 30 26 C 0.000000 27 C 2.414650 0.000000 28 C 1.383454 2.788967 0.000000 29 C 2.788879 1.384669 2.427874 0.000000 30 C 2.413516 2.413588 1.404814 1.403634 0.000000 31 C 3.714655 3.715235 2.451267 2.450696 1.423407 32 H 6.799401 6.140762 8.067680 7.518896 8.391078 33 H 5.770454 5.209288 6.912820 6.450420 7.216221 34 H 7.001832 6.618325 8.262642 7.939704 8.686753 35 H 6.238803 4.607308 7.168477 5.796910 6.987084 36 H 7.685509 6.294770 8.734290 7.533370 8.675673 37 H 6.511820 5.396353 7.578347 6.639686 7.641768 38 H 6.945953 5.466702 7.845414 6.565322 7.686297 39 H 8.753942 7.046134 9.659748 8.136089 9.392188 40 H 11.164828 10.303729 12.411781 11.640084 12.638633 41 H 11.173936 9.499747 12.120877 10.589411 11.862455 42 H 9.295714 8.839920 10.490889 10.088286 10.861065 43 H 2.894288 4.317596 4.227279 5.310278 5.280879 44 H 9.895260 8.719903 10.721447 9.642255 10.611847 45 H 1.085501 3.404162 2.130885 3.874326 3.391326 46 H 3.394091 1.084512 3.873412 2.146104 3.399753 47 H 2.146122 3.873693 1.084737 3.410279 2.159583 48 H 3.873751 2.147731 3.410331 1.084885 2.158206 31 32 33 34 35 31 C 0.000000 32 H 9.786528 0.000000 33 H 8.541713 3.309172 0.000000 34 H 10.061918 2.564808 1.776822 0.000000 35 H 8.220917 3.060299 4.288311 4.716187 0.000000 36 H 9.945851 2.495755 4.740355 4.511520 1.773095 37 H 8.933445 2.486525 4.910899 4.842777 1.770643 38 H 8.872140 4.030868 2.564675 3.493599 3.464404 39 H 10.549687 4.316014 4.500160 4.648315 3.462469 40 H 13.997363 4.534044 6.138159 4.703787 6.433581 41 H 13.012123 5.814399 6.565720 6.197745 5.490312 42 H 12.176710 4.685507 3.652135 2.544197 6.701434 43 H 6.608421 5.156621 4.582375 5.194840 5.965385 44 H 11.665487 6.872470 4.783189 5.187229 7.117479 45 H 4.580073 6.825792 5.866341 6.924812 6.732843 46 H 4.593906 5.578641 4.816006 6.191108 3.693647 47 H 2.674320 8.943869 7.750486 9.058480 8.206087 48 H 2.673227 8.051660 7.007792 8.530899 5.984108 36 37 38 39 40 36 H 0.000000 37 H 1.771031 0.000000 38 H 3.968883 4.804516 0.000000 39 H 3.127691 4.656739 2.377329 0.000000 40 H 4.939690 6.178075 5.999700 4.953086 0.000000 41 H 4.487914 6.253636 4.715458 2.498838 4.300383 42 H 6.169684 6.987711 4.553521 5.273343 4.205892 43 H 6.856173 5.696528 6.558221 8.256637 9.367665 44 H 7.141260 8.292282 3.747524 4.547211 6.665242 45 H 8.021584 6.788820 7.390459 9.225202 11.176746 46 H 5.428987 4.713884 4.658936 6.066342 9.567609 47 H 9.735716 8.525028 8.837390 10.701643 13.302706 48 H 7.755401 7.001275 6.736664 8.151097 12.002112 41 42 43 44 45 41 H 0.000000 42 H 6.040990 0.000000 43 H 10.424639 7.519636 0.000000 44 H 5.458203 4.165251 9.282000 0.000000 45 H 11.587905 9.212326 2.217024 10.211396 0.000000 46 H 8.503787 8.351306 4.798671 8.063066 4.297511 47 H 13.160515 11.258584 4.670819 11.590259 2.454605 48 H 10.560401 10.585748 6.335354 9.764761 4.959176 46 47 48 46 H 0.000000 47 H 4.958147 0.000000 48 H 2.479066 4.305563 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2931357 0.0606340 0.0594044 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7713603941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000390 -0.000128 0.000555 Rot= 1.000000 0.000042 -0.000009 0.000048 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2743 1903. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2743 1903. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990090 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004637 -0.000015247 0.000045686 2 9 -0.000025472 0.000003616 0.000077921 3 9 0.000122928 0.000024773 0.000033422 4 8 -0.000010384 0.000060473 0.000063079 5 7 0.000106647 -0.000045209 -0.000046198 6 7 -0.000092485 -0.000003922 0.000046627 7 7 0.000035496 -0.000011944 -0.000008329 8 7 0.000092625 -0.000090149 0.000034623 9 7 0.000028798 -0.000003846 0.000060745 10 6 0.000017473 0.000102546 -0.000056095 11 6 0.000033391 -0.000103222 0.000023527 12 6 -0.000044862 0.000062261 0.000054462 13 6 -0.000040150 -0.000035183 0.000017641 14 6 -0.000010829 -0.000056400 -0.000051322 15 6 0.000006874 0.000021353 -0.000062071 16 6 -0.000091637 -0.000017855 -0.000105908 17 6 -0.000084805 0.000007419 -0.000095553 18 6 -0.000021196 -0.000025554 0.000043651 19 6 0.000106085 0.000006327 0.000088147 20 6 0.000067049 0.000005249 0.000018839 21 6 -0.000162661 0.000045937 0.000085370 22 6 0.000056432 0.000016930 -0.000029749 23 6 -0.000179176 -0.000021134 -0.000089688 24 6 0.000053594 -0.000005473 0.000066531 25 6 -0.000016138 0.000044412 -0.000042616 26 6 0.000041758 0.000020572 0.000042126 27 6 0.000061938 0.000009832 -0.000191174 28 6 -0.000035696 -0.000026620 0.000083616 29 6 -0.000059438 -0.000006189 -0.000002550 30 6 0.000037457 0.000004777 0.000022526 31 6 -0.000112320 0.000001306 -0.000103140 32 1 0.000019726 0.000028302 -0.000019687 33 1 0.000002475 0.000001924 -0.000002767 34 1 0.000039582 0.000020449 -0.000017056 35 1 0.000011254 0.000012793 0.000004369 36 1 0.000022571 0.000002682 0.000010122 37 1 -0.000008091 0.000017179 -0.000006618 38 1 -0.000011596 -0.000023878 0.000003416 39 1 0.000012167 0.000012616 0.000030446 40 1 -0.000019731 -0.000003713 -0.000002008 41 1 -0.000017105 0.000001839 -0.000017518 42 1 0.000016918 -0.000037437 -0.000010537 43 1 0.000016937 -0.000024301 0.000000051 44 1 0.000010454 -0.000005721 0.000002178 45 1 -0.000003087 0.000017216 -0.000001707 46 1 0.000035572 0.000010056 0.000009500 47 1 0.000000602 -0.000004042 0.000022484 48 1 -0.000005309 0.000004203 -0.000028817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191174 RMS 0.000051655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156435 RMS 0.000034364 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.48D-06 DEPred=-2.52D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 5.0454D-01 5.2225D-02 Trust test= 9.83D-01 RLast= 1.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00298 0.00348 0.00473 0.00661 0.00885 Eigenvalues --- 0.00968 0.01087 0.01286 0.01497 0.01614 Eigenvalues --- 0.01679 0.01706 0.01760 0.01801 0.01947 Eigenvalues --- 0.02040 0.02044 0.02120 0.02127 0.02144 Eigenvalues --- 0.02165 0.02170 0.02173 0.02190 0.02206 Eigenvalues --- 0.02213 0.02221 0.02232 0.02248 0.02259 Eigenvalues --- 0.02262 0.02273 0.02360 0.02458 0.02490 Eigenvalues --- 0.02549 0.02817 0.03534 0.03914 0.04962 Eigenvalues --- 0.05006 0.05415 0.05558 0.05643 0.05680 Eigenvalues --- 0.05947 0.06684 0.07378 0.09292 0.12769 Eigenvalues --- 0.14906 0.15976 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16018 0.16137 0.16162 0.16944 Eigenvalues --- 0.17367 0.18848 0.19682 0.21951 0.22279 Eigenvalues --- 0.22388 0.22717 0.23316 0.23553 0.23772 Eigenvalues --- 0.24204 0.24469 0.24738 0.24879 0.24947 Eigenvalues --- 0.24999 0.25000 0.25175 0.25451 0.27126 Eigenvalues --- 0.27700 0.27984 0.28498 0.29256 0.29482 Eigenvalues --- 0.30295 0.32318 0.33069 0.33226 0.34311 Eigenvalues --- 0.34333 0.34517 0.34581 0.34836 0.35215 Eigenvalues --- 0.35325 0.35377 0.35385 0.35469 0.35525 Eigenvalues --- 0.35613 0.35682 0.35809 0.35904 0.36132 Eigenvalues --- 0.36533 0.39444 0.41411 0.41912 0.42217 Eigenvalues --- 0.42900 0.42992 0.44592 0.45072 0.45999 Eigenvalues --- 0.46545 0.46696 0.46937 0.47059 0.47495 Eigenvalues --- 0.47730 0.48096 0.48450 0.50297 0.51097 Eigenvalues --- 0.52340 0.52948 0.54678 0.55833 0.59044 Eigenvalues --- 0.61532 0.64265 1.22174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.23464875D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17251 -0.38833 -0.47410 -0.30473 0.04092 RFO-DIIS coefs: -0.02398 -0.02230 Iteration 1 RMS(Cart)= 0.00809009 RMS(Int)= 0.00002292 Iteration 2 RMS(Cart)= 0.00003818 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31751 0.00005 -0.00087 0.00045 -0.00043 3.31709 R2 3.23201 0.00004 0.00023 0.00013 0.00036 3.23237 R3 2.56412 0.00007 -0.00020 0.00023 0.00004 2.56416 R4 2.54054 -0.00013 0.00022 -0.00036 -0.00014 2.54040 R5 2.66885 -0.00005 0.00047 -0.00034 0.00014 2.66898 R6 1.84068 -0.00002 0.00003 -0.00006 -0.00003 1.84066 R7 2.57217 0.00001 0.00022 -0.00009 0.00013 2.57230 R8 2.73850 -0.00012 0.00025 -0.00045 -0.00020 2.73830 R9 2.54258 0.00006 -0.00036 0.00027 -0.00009 2.54249 R10 2.45940 -0.00005 0.00009 -0.00017 -0.00008 2.45932 R11 2.60397 0.00004 -0.00026 0.00008 -0.00018 2.60379 R12 2.50930 0.00000 0.00003 0.00002 0.00005 2.50935 R13 2.50483 -0.00007 0.00017 -0.00027 -0.00010 2.50473 R14 2.56170 0.00004 -0.00016 0.00007 -0.00008 2.56162 R15 2.21001 -0.00000 -0.00013 0.00001 -0.00012 2.20989 R16 2.94422 0.00012 -0.00037 0.00051 0.00014 2.94436 R17 2.92131 0.00002 -0.00004 0.00007 0.00003 2.92134 R18 2.88998 0.00016 -0.00053 0.00076 0.00023 2.89021 R19 2.88154 0.00004 -0.00005 0.00017 0.00011 2.88165 R20 2.83733 0.00002 0.00014 -0.00002 0.00013 2.83745 R21 2.07081 -0.00004 0.00032 -0.00012 0.00020 2.07100 R22 2.06692 0.00000 0.00000 0.00003 0.00003 2.06695 R23 2.06124 -0.00004 0.00020 -0.00020 0.00001 2.06125 R24 2.63648 0.00006 0.00002 0.00017 0.00018 2.63667 R25 2.63903 0.00007 -0.00044 0.00025 -0.00018 2.63884 R26 2.06165 0.00001 -0.00015 0.00006 -0.00010 2.06155 R27 2.06555 -0.00003 0.00009 -0.00011 -0.00002 2.06553 R28 2.06395 -0.00002 0.00006 -0.00006 -0.00001 2.06394 R29 2.61754 -0.00006 0.00006 -0.00014 -0.00008 2.61745 R30 2.62898 -0.00003 0.00022 -0.00012 0.00010 2.62908 R31 2.04991 -0.00001 0.00006 -0.00003 0.00003 2.04994 R32 2.60165 -0.00003 0.00008 -0.00008 -0.00001 2.60165 R33 2.76619 0.00005 0.00003 0.00014 0.00018 2.76637 R34 2.62154 0.00006 -0.00004 0.00014 0.00009 2.62163 R35 2.04607 0.00001 -0.00003 0.00005 0.00002 2.04609 R36 2.62020 0.00001 -0.00019 0.00006 -0.00013 2.62007 R37 2.04778 0.00002 -0.00007 0.00008 0.00001 2.04779 R38 2.04348 -0.00000 0.00016 -0.00004 0.00012 2.04361 R39 2.04230 0.00001 -0.00000 0.00003 0.00003 2.04233 R40 2.65424 0.00002 -0.00016 0.00004 -0.00011 2.65412 R41 2.65297 0.00015 -0.00026 0.00038 0.00011 2.65308 R42 2.04283 -0.00000 0.00013 -0.00005 0.00008 2.04291 R43 2.61435 -0.00007 -0.00001 -0.00014 -0.00015 2.61420 R44 2.05130 -0.00000 0.00018 -0.00003 0.00014 2.05144 R45 2.61664 -0.00009 0.00016 -0.00022 -0.00005 2.61659 R46 2.04943 -0.00004 0.00007 -0.00011 -0.00003 2.04940 R47 2.65471 0.00008 -0.00019 0.00020 0.00002 2.65473 R48 2.04986 0.00001 0.00007 0.00003 0.00010 2.04995 R49 2.65248 0.00002 -0.00014 0.00006 -0.00009 2.65240 R50 2.05014 0.00003 0.00003 0.00008 0.00011 2.05025 R51 2.68985 -0.00006 0.00031 -0.00017 0.00014 2.68999 A1 1.55803 0.00000 0.00018 -0.00006 0.00012 1.55815 A2 1.86440 -0.00002 0.00007 -0.00023 -0.00016 1.86424 A3 2.09143 -0.00002 0.00048 -0.00031 0.00017 2.09160 A4 1.91200 0.00005 -0.00011 0.00026 0.00015 1.91215 A5 2.26790 -0.00003 -0.00047 -0.00002 -0.00049 2.26741 A6 1.95051 0.00003 0.00007 0.00014 0.00021 1.95073 A7 1.78037 -0.00002 0.00046 -0.00033 0.00013 1.78050 A8 1.78527 0.00007 0.00061 -0.00001 0.00060 1.78587 A9 1.86415 0.00003 0.00042 -0.00004 0.00037 1.86453 A10 1.89931 -0.00004 0.00021 -0.00082 -0.00061 1.89870 A11 1.93318 -0.00001 0.00006 -0.00026 -0.00020 1.93298 A12 1.92276 -0.00002 0.00040 -0.00021 0.00019 1.92295 A13 1.91575 -0.00001 -0.00014 0.00022 0.00008 1.91583 A14 1.92767 0.00005 -0.00089 0.00106 0.00017 1.92784 A15 1.93803 0.00003 -0.00012 0.00024 0.00012 1.93815 A16 1.95791 -0.00000 0.00017 -0.00018 -0.00001 1.95790 A17 1.85024 -0.00002 0.00013 -0.00026 -0.00013 1.85012 A18 1.93008 -0.00002 0.00024 -0.00021 0.00002 1.93010 A19 1.90585 0.00001 -0.00027 0.00037 0.00010 1.90595 A20 1.87845 0.00001 -0.00017 0.00005 -0.00011 1.87833 A21 1.93309 -0.00006 -0.00002 -0.00035 -0.00037 1.93273 A22 1.89993 0.00001 0.00050 -0.00027 0.00024 1.90016 A23 1.87523 0.00003 -0.00060 0.00051 -0.00009 1.87513 A24 1.89852 0.00002 0.00036 -0.00023 0.00013 1.89865 A25 1.95627 0.00002 -0.00043 0.00047 0.00004 1.95631 A26 1.89983 -0.00002 0.00021 -0.00014 0.00007 1.89990 A27 2.14000 0.00008 -0.00076 0.00082 0.00006 2.14006 A28 2.11330 -0.00004 0.00040 -0.00053 -0.00013 2.11317 A29 2.02983 -0.00004 0.00035 -0.00029 0.00007 2.02990 A30 1.92689 -0.00002 -0.00023 -0.00017 -0.00040 1.92650 A31 1.93241 0.00000 -0.00005 0.00007 0.00002 1.93243 A32 1.92711 -0.00000 0.00020 -0.00004 0.00016 1.92727 A33 1.89463 0.00001 0.00002 0.00012 0.00014 1.89477 A34 1.89186 0.00001 0.00001 0.00001 0.00002 1.89188 A35 1.88985 -0.00000 0.00005 0.00002 0.00007 1.88992 A36 1.98702 -0.00003 0.00002 -0.00011 -0.00009 1.98693 A37 2.11115 0.00006 0.00038 0.00018 0.00056 2.11171 A38 2.18501 -0.00003 -0.00040 -0.00007 -0.00047 2.18454 A39 2.07750 0.00004 -0.00021 0.00035 0.00014 2.07764 A40 2.04542 -0.00006 0.00049 -0.00048 0.00001 2.04543 A41 2.16020 0.00002 -0.00028 0.00013 -0.00016 2.16004 A42 2.13354 0.00002 -0.00014 0.00017 0.00002 2.13357 A43 2.05771 -0.00004 0.00014 -0.00040 -0.00026 2.05745 A44 2.09192 0.00002 0.00001 0.00023 0.00023 2.09215 A45 2.00128 -0.00000 -0.00001 -0.00002 -0.00003 2.00125 A46 2.08180 0.00007 -0.00016 0.00024 0.00008 2.08188 A47 2.20010 -0.00006 0.00017 -0.00022 -0.00005 2.20005 A48 2.04539 0.00001 0.00001 0.00010 0.00011 2.04550 A49 2.11264 0.00001 0.00000 0.00007 0.00008 2.11272 A50 2.12515 -0.00002 -0.00001 -0.00017 -0.00018 2.12497 A51 2.06615 0.00000 -0.00006 0.00004 -0.00001 2.06613 A52 2.12200 0.00001 -0.00007 0.00012 0.00005 2.12205 A53 2.09504 -0.00001 0.00013 -0.00016 -0.00003 2.09500 A54 1.93144 -0.00007 -0.00025 -0.00017 -0.00042 1.93103 A55 2.13697 -0.00000 0.00032 -0.00017 0.00014 2.13711 A56 2.21471 0.00007 -0.00006 0.00034 0.00028 2.21499 A57 1.92789 -0.00001 -0.00026 0.00005 -0.00022 1.92768 A58 2.10435 0.00001 0.00012 0.00005 0.00017 2.10453 A59 2.25092 -0.00000 0.00014 -0.00010 0.00003 2.25095 A60 2.06804 0.00000 -0.00017 0.00008 -0.00009 2.06795 A61 2.08388 0.00001 0.00005 0.00007 0.00012 2.08401 A62 2.13126 -0.00001 0.00012 -0.00015 -0.00003 2.13123 A63 2.12153 -0.00009 0.00020 -0.00036 -0.00016 2.12137 A64 2.09198 0.00006 -0.00002 0.00018 0.00016 2.09214 A65 2.06968 0.00003 -0.00018 0.00018 -0.00000 2.06967 A66 2.01546 -0.00003 -0.00071 0.00023 -0.00048 2.01499 A67 2.11551 0.00000 0.00041 -0.00020 0.00021 2.11571 A68 2.15218 0.00003 0.00030 -0.00003 0.00027 2.15245 A69 2.11168 -0.00002 0.00010 -0.00011 -0.00000 2.11168 A70 2.09749 0.00001 -0.00007 0.00004 -0.00004 2.09745 A71 2.07401 0.00001 -0.00003 0.00007 0.00004 2.07405 A72 2.11138 -0.00002 -0.00004 -0.00008 -0.00012 2.11126 A73 2.07333 0.00002 -0.00005 0.00007 0.00002 2.07334 A74 2.09848 -0.00001 0.00009 0.00002 0.00011 2.09858 A75 2.09265 -0.00002 0.00026 -0.00011 0.00015 2.09279 A76 2.10001 -0.00001 0.00001 -0.00004 -0.00003 2.09998 A77 2.09053 0.00003 -0.00027 0.00015 -0.00012 2.09041 A78 2.09271 -0.00003 0.00034 -0.00015 0.00020 2.09291 A79 2.10066 0.00001 -0.00008 0.00004 -0.00005 2.10061 A80 2.08982 0.00002 -0.00026 0.00011 -0.00015 2.08967 A81 2.08827 0.00005 -0.00048 0.00027 -0.00021 2.08805 A82 2.09714 0.00000 0.00023 -0.00002 0.00021 2.09735 A83 2.09778 -0.00006 0.00025 -0.00025 0.00000 2.09778 A84 3.14376 -0.00014 0.00287 -0.00914 -0.00627 3.13749 A85 3.14192 0.00001 -0.00025 0.00048 0.00023 3.14215 D1 0.00737 0.00001 -0.00011 0.00042 0.00032 0.00768 D2 -3.13073 0.00000 0.00016 -0.00006 0.00010 -3.13063 D3 -0.00658 -0.00001 0.00036 -0.00056 -0.00020 -0.00677 D4 3.14139 0.00001 0.00084 0.00036 0.00120 -3.14059 D5 -2.87864 0.00000 -0.00373 0.00070 -0.00303 -2.88166 D6 -0.80326 -0.00003 -0.00291 -0.00001 -0.00292 -0.80618 D7 1.31902 -0.00000 -0.00384 0.00061 -0.00324 1.31578 D8 3.00783 -0.00001 -0.00035 0.00004 -0.00030 3.00752 D9 0.01512 0.00000 0.00034 0.00051 0.00084 0.01596 D10 -1.03189 -0.00000 0.00067 -0.00046 0.00021 -1.03168 D11 1.05469 -0.00001 0.00142 -0.00112 0.00029 1.05499 D12 3.10938 -0.00001 0.00160 -0.00115 0.00045 3.10983 D13 1.92635 -0.00001 -0.00011 -0.00101 -0.00112 1.92523 D14 -2.27025 -0.00002 0.00064 -0.00168 -0.00104 -2.27129 D15 -0.21556 -0.00002 0.00082 -0.00171 -0.00089 -0.21644 D16 -0.02178 -0.00001 -0.00029 -0.00065 -0.00094 -0.02272 D17 3.13117 -0.00001 -0.00119 -0.00062 -0.00180 3.12936 D18 -2.99474 0.00000 0.00037 -0.00010 0.00028 -2.99446 D19 0.15821 -0.00001 -0.00053 -0.00006 -0.00059 0.15762 D20 -0.00589 -0.00000 -0.00018 -0.00016 -0.00034 -0.00623 D21 3.13203 0.00000 -0.00046 0.00035 -0.00011 3.13192 D22 0.00065 -0.00000 0.00047 -0.00029 0.00018 0.00084 D23 3.14026 -0.00000 -0.00044 -0.00009 -0.00053 3.13973 D24 -0.00416 -0.00000 -0.00028 -0.00022 -0.00050 -0.00466 D25 3.12897 -0.00000 -0.00031 -0.00010 -0.00041 3.12855 D26 0.01770 0.00001 0.00012 0.00047 0.00059 0.01829 D27 -3.13588 0.00001 0.00107 0.00043 0.00150 -3.13438 D28 -0.00826 -0.00000 0.00011 -0.00015 -0.00004 -0.00829 D29 -3.14119 -0.00000 0.00015 -0.00027 -0.00013 -3.14132 D30 -0.95111 -0.00001 0.00079 -0.00007 0.00072 -0.95038 D31 1.21849 -0.00002 0.00113 -0.00029 0.00084 1.21933 D32 -3.01905 -0.00002 0.00110 -0.00048 0.00062 -3.01843 D33 -3.01118 0.00003 0.00008 0.00105 0.00114 -3.01004 D34 -0.84158 0.00002 0.00042 0.00083 0.00125 -0.84033 D35 1.20407 0.00002 0.00039 0.00064 0.00103 1.20510 D36 1.14565 -0.00001 0.00103 -0.00028 0.00075 1.14640 D37 -2.96794 -0.00002 0.00137 -0.00051 0.00086 -2.96707 D38 -0.92229 -0.00002 0.00134 -0.00070 0.00064 -0.92165 D39 1.27844 -0.00001 0.00139 -0.00097 0.00042 1.27886 D40 -0.80899 0.00000 0.00055 -0.00028 0.00027 -0.80871 D41 -2.91065 -0.00000 0.00032 -0.00025 0.00008 -2.91057 D42 -2.96647 -0.00001 0.00224 -0.00162 0.00062 -2.96584 D43 1.22929 0.00000 0.00141 -0.00093 0.00047 1.22976 D44 -0.87237 -0.00000 0.00118 -0.00090 0.00028 -0.87209 D45 -0.84719 -0.00000 0.00174 -0.00079 0.00095 -0.84624 D46 -2.93462 0.00001 0.00091 -0.00010 0.00081 -2.93381 D47 1.24691 0.00001 0.00068 -0.00006 0.00061 1.24752 D48 -3.06003 0.00003 0.00463 -0.00091 0.00372 -3.05630 D49 0.06977 0.00003 0.00389 -0.00037 0.00352 0.07329 D50 1.16891 0.00001 0.00417 -0.00083 0.00334 1.17225 D51 -1.98448 0.00000 0.00343 -0.00029 0.00313 -1.98135 D52 -0.95451 0.00001 0.00435 -0.00141 0.00294 -0.95157 D53 2.17529 0.00000 0.00360 -0.00087 0.00273 2.17802 D54 1.11678 0.00000 -0.00184 0.00042 -0.00142 1.11536 D55 -0.98186 0.00000 -0.00169 0.00034 -0.00135 -0.98321 D56 -3.07466 -0.00000 -0.00186 0.00030 -0.00155 -3.07621 D57 -1.06853 0.00000 -0.00214 0.00063 -0.00151 -1.07004 D58 3.11603 0.00000 -0.00199 0.00055 -0.00144 3.11458 D59 1.02323 -0.00000 -0.00216 0.00051 -0.00164 1.02158 D60 -3.13235 0.00000 -0.00191 0.00046 -0.00145 -3.13379 D61 1.05221 -0.00000 -0.00176 0.00038 -0.00138 1.05083 D62 -1.04059 -0.00000 -0.00193 0.00035 -0.00158 -1.04217 D63 1.78244 -0.00002 -0.00413 -0.00032 -0.00445 1.77799 D64 -1.35524 -0.00002 -0.00383 -0.00087 -0.00469 -1.35993 D65 -2.32674 0.00000 -0.00398 -0.00030 -0.00428 -2.33102 D66 0.81877 -0.00001 -0.00368 -0.00084 -0.00453 0.81424 D67 -0.24627 0.00000 -0.00428 0.00006 -0.00422 -0.25049 D68 2.89923 -0.00000 -0.00398 -0.00048 -0.00446 2.89477 D69 -0.00211 0.00002 -0.00054 0.00069 0.00015 -0.00197 D70 3.12725 -0.00000 -0.00077 0.00039 -0.00038 3.12687 D71 -3.13244 0.00002 0.00017 0.00017 0.00034 -3.13209 D72 -0.00307 0.00000 -0.00006 -0.00013 -0.00018 -0.00326 D73 -3.12961 -0.00001 0.00061 -0.00061 0.00001 -3.12960 D74 0.01821 -0.00001 0.00089 -0.00079 0.00010 0.01831 D75 0.00090 -0.00001 -0.00009 -0.00009 -0.00018 0.00071 D76 -3.13447 -0.00001 0.00018 -0.00027 -0.00009 -3.13456 D77 3.13291 -0.00001 -0.00015 -0.00005 -0.00020 3.13272 D78 -0.00667 -0.00001 -0.00018 -0.00006 -0.00024 -0.00691 D79 0.00334 0.00000 0.00008 0.00024 0.00032 0.00366 D80 -3.13624 0.00001 0.00004 0.00023 0.00028 -3.13597 D81 0.00083 0.00001 0.00021 0.00018 0.00039 0.00122 D82 -3.14048 0.00000 -0.00012 0.00007 -0.00005 -3.14053 D83 3.13607 0.00001 -0.00007 0.00036 0.00029 3.13637 D84 -0.00524 0.00000 -0.00040 0.00026 -0.00014 -0.00538 D85 0.00490 0.00001 -0.00055 0.00061 0.00006 0.00496 D86 3.13943 -0.00001 -0.00109 -0.00040 -0.00149 3.13794 D87 -3.13455 0.00001 0.00043 0.00039 0.00082 -3.13373 D88 -0.00002 -0.00001 -0.00011 -0.00062 -0.00073 -0.00074 D89 -3.10670 -0.00004 -0.00706 -0.00203 -0.00909 -3.11579 D90 0.03434 -0.00004 -0.00697 -0.00205 -0.00902 0.02532 D91 0.03266 -0.00004 -0.00809 -0.00180 -0.00989 0.02277 D92 -3.10949 -0.00004 -0.00799 -0.00183 -0.00982 -3.11931 D93 3.14129 0.00000 0.00028 -0.00006 0.00023 3.14151 D94 -0.00141 -0.00001 0.00005 -0.00015 -0.00010 -0.00151 D95 -0.00233 -0.00000 0.00031 -0.00004 0.00027 -0.00206 D96 3.13815 -0.00001 0.00008 -0.00014 -0.00005 3.13810 D97 3.13991 -0.00001 -0.00042 -0.00015 -0.00057 3.13934 D98 -0.00057 0.00000 -0.00019 -0.00005 -0.00024 -0.00081 D99 -0.00196 -0.00000 -0.00010 -0.00004 -0.00014 -0.00210 D100 3.14075 0.00000 0.00014 0.00005 0.00019 3.14094 D101 -3.14118 -0.00000 -0.00031 -0.00017 -0.00048 3.14153 D102 0.00339 -0.00001 -0.00080 -0.00036 -0.00116 0.00223 D103 0.00096 -0.00000 -0.00040 -0.00015 -0.00055 0.00041 D104 -3.13765 -0.00001 -0.00089 -0.00034 -0.00123 -3.13889 D105 -3.14143 0.00000 0.00023 0.00017 0.00040 -3.14103 D106 0.00064 0.00000 0.00026 0.00008 0.00034 0.00099 D107 -0.00037 0.00000 0.00032 0.00014 0.00046 0.00009 D108 -3.14149 0.00000 0.00035 0.00006 0.00041 -3.14107 D109 -0.00090 0.00000 0.00020 0.00006 0.00026 -0.00063 D110 -3.14080 -0.00000 -0.00005 -0.00002 -0.00007 -3.14087 D111 3.13775 0.00001 0.00069 0.00025 0.00094 3.13869 D112 -0.00215 0.00001 0.00044 0.00017 0.00060 -0.00155 D113 -0.00026 -0.00000 -0.00005 -0.00005 -0.00010 -0.00036 D114 3.14158 -0.00000 -0.00011 -0.00010 -0.00021 3.14137 D115 3.14085 0.00000 -0.00008 0.00004 -0.00005 3.14080 D116 -0.00049 -0.00000 -0.00015 -0.00001 -0.00016 -0.00066 D117 0.00024 0.00000 0.00007 0.00004 0.00011 0.00035 D118 -3.14051 -0.00000 -0.00012 0.00002 -0.00010 -3.14061 D119 3.14016 0.00000 0.00033 0.00012 0.00045 3.14060 D120 -0.00060 0.00000 0.00014 0.00010 0.00024 -0.00036 D121 0.00033 -0.00000 -0.00015 -0.00004 -0.00019 0.00014 D122 3.14108 -0.00000 0.00004 -0.00003 0.00001 3.14110 D123 -3.14151 0.00000 -0.00009 0.00001 -0.00008 -3.14159 D124 -0.00076 0.00000 0.00010 0.00003 0.00013 -0.00063 Item Value Threshold Converged? Maximum Force 0.000156 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.052465 0.000006 NO RMS Displacement 0.008089 0.000004 NO Predicted change in Energy=-2.090807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761163 -1.443709 2.594528 2 9 0 -3.560011 -1.049825 1.720403 3 9 0 -6.948964 -0.998687 -1.517613 4 8 0 -0.809018 0.394440 -1.197009 5 7 0 -2.258823 1.998684 0.858539 6 7 0 1.601602 -1.022560 0.199116 7 7 0 -2.035286 2.785995 -0.229141 8 7 0 -3.935076 3.417816 0.838304 9 7 0 8.796124 0.587808 -1.732218 10 6 0 -1.524553 -0.147357 -0.106486 11 6 0 -0.841280 -1.500486 0.253806 12 6 0 -1.430704 0.831596 1.086271 13 6 0 -2.986402 -0.390568 -0.484661 14 6 0 -0.757330 -2.413211 -0.964892 15 6 0 0.517701 -1.305087 0.861704 16 6 0 -3.938849 -0.827540 0.436568 17 6 0 -3.440718 -0.168592 -1.786313 18 6 0 2.690697 -0.891559 1.032920 19 6 0 -5.271561 -1.039134 0.124161 20 6 0 -4.767655 -0.368426 -2.153563 21 6 0 -3.397512 2.380823 1.464784 22 6 0 2.417860 -1.082928 2.368709 23 6 0 -5.661221 -0.801468 -1.185915 24 6 0 3.999178 -0.575804 0.457445 25 6 0 -3.069783 3.617402 -0.185877 26 6 0 5.146489 -0.461761 1.259503 27 6 0 4.125366 -0.380346 -0.927094 28 6 0 6.377457 -0.162967 0.703472 29 6 0 5.352052 -0.081420 -1.495525 30 6 0 6.491331 0.030207 -0.683339 31 6 0 7.755481 0.336697 -1.261516 32 1 0 -1.479487 -1.968874 1.011673 33 1 0 -0.390877 1.151971 1.198000 34 1 0 -1.760741 0.373721 2.019648 35 1 0 -0.119048 -1.968230 -1.729553 36 1 0 -1.749295 -2.578978 -1.392958 37 1 0 -0.337724 -3.382519 -0.686945 38 1 0 -1.071525 1.329626 -1.269517 39 1 0 -2.720040 0.165278 -2.525168 40 1 0 -5.975011 -1.374203 0.875973 41 1 0 -5.108477 -0.193740 -3.167272 42 1 0 -3.779013 1.886292 2.347612 43 1 0 3.091041 -1.038867 3.213051 44 1 0 -3.191458 4.399325 -0.922412 45 1 0 5.078946 -0.610238 2.332755 46 1 0 3.241558 -0.467118 -1.549574 47 1 0 7.256715 -0.078127 1.333133 48 1 0 5.438282 0.067469 -2.566739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426261 0.000000 3 F 8.749503 4.687469 0.000000 4 O 4.496667 4.262060 6.304167 0.000000 5 N 4.897351 3.424807 6.052087 2.983422 0.000000 6 N 2.573267 5.381199 8.721233 3.125403 4.946275 7 N 5.803760 4.564978 6.334684 2.856577 1.361203 8 N 6.983796 4.569309 5.842891 4.801618 2.196398 9 N 9.349246 12.933542 15.826270 9.621985 11.441785 10 C 3.768356 2.880115 5.669239 1.412365 2.464937 11 C 2.837257 3.121779 6.379148 2.386765 3.823522 12 C 3.500877 2.911325 6.370349 2.406442 1.449047 13 C 4.963341 2.371909 4.139891 2.421710 2.835856 14 C 3.989389 4.113959 6.375164 2.817704 5.004418 15 C 1.755327 4.174956 7.842583 2.981086 4.315553 16 C 5.208317 1.356894 3.592897 3.735994 3.314828 17 C 6.202701 3.617715 3.615114 2.755019 3.617900 18 C 2.542949 6.290392 9.971948 4.344466 5.734254 19 C 6.531474 2.340407 2.347497 4.869796 4.340995 20 C 7.366711 4.114648 2.357916 4.143401 4.579323 21 C 5.761766 3.443994 5.738344 4.210838 1.345428 22 C 1.710498 6.013015 10.141400 5.030875 5.800717 23 C 7.480056 3.594920 1.344322 4.997419 4.857670 24 C 3.975567 7.678613 11.132902 5.176615 6.778750 25 C 6.929765 5.065297 6.174937 4.064594 2.090145 26 C 4.688028 8.738501 12.421782 6.498892 7.813656 27 C 4.985021 8.156131 11.107288 5.002129 7.043163 28 C 6.062933 10.028656 13.536068 7.454392 8.904051 29 C 6.297668 9.523910 12.335188 6.186626 8.233703 30 C 6.763998 10.391050 13.505413 7.327457 9.100412 31 C 8.182873 11.783660 14.767177 8.564936 10.370300 32 H 2.793159 2.382338 6.103584 3.303492 4.046274 33 H 3.164656 3.894126 7.416764 2.546519 2.078793 34 H 3.161256 2.313742 6.427549 3.354562 2.058341 35 H 4.443824 4.958416 6.901643 2.518307 5.197428 36 H 4.846781 3.912802 5.435937 3.124698 5.126778 37 H 3.966687 4.649723 7.076804 3.840274 5.919162 38 H 5.097155 4.560041 6.326680 0.974033 2.527041 39 H 6.396788 4.495209 4.500420 2.338488 3.876025 40 H 6.952287 2.578858 2.611293 5.840619 5.018637 41 H 8.319461 5.198076 2.599366 4.765841 5.397628 42 H 5.635874 3.010337 5.771625 4.859097 2.130950 43 H 2.444340 6.816495 11.098761 6.059163 6.587222 44 H 7.882457 6.067416 6.603912 4.668032 3.131241 45 H 4.405275 8.671781 12.635143 6.938063 7.926074 46 H 4.927441 7.569257 10.204427 4.156171 6.491024 47 H 6.756340 10.867186 14.518109 8.466463 9.751095 48 H 7.127257 10.029817 12.477228 6.404049 8.643353 6 7 8 9 10 6 N 0.000000 7 N 5.283507 0.000000 8 N 7.126029 2.268885 0.000000 9 N 7.621318 11.153955 13.292854 0.000000 10 C 3.260708 2.980007 4.406098 10.473770 0.000000 11 C 2.489794 4.475802 5.839769 10.059066 1.558086 12 C 3.663307 2.432180 3.608586 10.610906 1.545906 13 C 4.681532 3.325728 4.141740 11.888714 1.529434 14 C 2.975463 5.404280 6.881167 10.043076 2.541572 15 C 1.301417 4.944151 6.491038 8.879402 2.539396 16 C 5.548965 4.138159 4.264323 12.995629 2.566394 17 C 5.485999 3.623480 4.471613 12.260317 2.548325 18 C 1.377868 6.119813 7.906292 6.863728 4.429494 19 C 6.873591 5.022939 4.707504 14.282606 3.858566 20 C 6.821321 4.595608 4.896946 13.603971 3.841498 21 C 6.178679 2.211155 1.325445 12.732655 3.516896 22 C 2.318848 6.445766 7.934648 7.764741 4.748106 23 C 7.397012 5.189674 4.987925 14.534213 4.324933 24 C 2.452488 6.941747 8.890807 5.399936 5.568950 25 C 6.595400 1.327891 1.355549 12.343798 4.070312 26 C 3.742345 8.021338 9.884500 4.834442 6.816714 27 C 2.837283 6.961788 9.083688 4.837512 5.713954 28 C 4.878737 8.963280 10.917349 3.513716 7.943428 29 C 4.221780 8.024871 10.195202 3.516464 7.015802 30 C 5.079026 8.972394 11.068028 2.592901 8.038575 31 C 6.469254 10.145145 12.270764 1.169425 9.364157 32 H 3.323983 4.945433 5.922533 10.938635 2.137811 33 H 3.113893 2.722286 4.221940 9.659475 2.162211 34 H 4.070539 3.309304 3.922986 11.205790 2.201761 35 H 2.752216 5.340960 7.082757 9.274353 2.815203 36 H 4.023139 5.497199 6.761487 11.015874 2.760127 37 H 3.180486 6.414192 7.842950 10.014153 3.494534 38 H 3.851658 2.032788 4.123514 9.906305 1.933741 39 H 5.244927 3.550886 4.834073 11.551161 2.716054 40 H 7.614909 5.835234 5.208281 15.127411 4.719846 41 H 7.552792 5.191911 5.519496 14.000290 4.713286 42 H 6.482937 3.238781 2.155906 13.284018 3.903961 43 H 3.361919 7.263434 8.652616 7.723323 5.754809 44 H 7.323120 2.102426 2.148593 12.604982 4.910867 45 H 4.100530 8.289149 9.985549 5.637086 7.054811 46 H 2.460872 6.338089 8.502867 5.656803 4.990047 47 H 5.844507 9.848105 11.735529 3.494227 8.898762 48 H 4.853683 8.289087 10.520408 3.498896 7.387833 11 12 13 14 15 11 C 0.000000 12 C 2.545393 0.000000 13 C 2.525628 2.526204 0.000000 14 C 1.524906 3.897368 3.048027 0.000000 15 C 1.501515 2.900367 3.863648 2.487989 0.000000 16 C 3.175090 3.076627 1.395264 3.821061 4.502180 17 C 3.562739 3.645857 1.396416 3.593553 4.896192 18 C 3.667788 4.467444 5.897753 4.265626 2.218610 19 C 4.456125 4.379209 2.452194 4.842769 5.842110 20 C 4.742722 4.803313 2.441022 4.655835 6.156635 21 C 4.802640 2.532136 3.413203 5.988043 5.410964 22 C 3.907578 4.485700 6.150376 4.792116 2.435370 23 C 5.078706 5.072179 2.795578 5.166693 6.528817 24 C 4.932194 5.644451 7.051256 5.293720 3.579939 25 C 5.599314 3.473565 4.019956 6.505582 6.180482 26 C 6.159850 6.705390 8.318118 6.603875 4.721772 27 C 5.226549 6.032608 7.125524 5.289110 4.131609 28 C 7.355360 7.880550 9.441680 7.664999 5.972120 29 C 6.590240 7.314714 8.405190 6.560744 5.515871 30 C 7.549069 8.156739 9.489149 7.654583 6.313036 31 C 8.920523 9.494368 10.794464 8.950861 7.719390 32 H 1.095928 2.801888 2.645913 2.150756 2.109943 33 H 2.851297 1.093784 3.456519 4.186038 2.641163 34 H 2.734275 1.090765 2.891011 4.204914 3.057864 35 H 2.161970 4.181905 3.501498 1.090926 2.749512 36 H 2.167826 4.228486 2.672934 1.093030 3.441739 37 H 2.163476 4.700815 4.001022 1.092190 2.728697 38 H 3.222276 2.434498 2.691063 3.768335 3.742921 39 H 3.745291 3.892153 2.131568 3.596567 4.910787 40 H 5.172836 5.055739 3.427921 5.629611 6.493095 41 H 5.623195 5.715763 3.426127 5.358079 7.008681 42 H 4.948188 2.866691 3.719421 6.212002 5.554689 43 H 4.943012 5.335542 7.143435 5.844141 3.495967 44 H 6.458683 4.456877 4.814223 7.234461 7.034290 45 H 6.337479 6.782931 8.546105 6.941707 4.842702 46 H 4.581440 5.519454 6.318812 4.485559 3.733076 47 H 8.292501 8.738409 10.407854 8.657855 6.866003 48 H 7.060231 7.817375 8.690233 6.863330 6.152256 16 17 18 19 20 16 C 0.000000 17 C 2.371402 0.000000 18 C 6.656622 6.787121 0.000000 19 C 1.385096 2.785632 8.015309 0.000000 20 C 2.757985 1.391247 8.127383 2.427303 0.000000 21 C 3.412312 4.131709 6.925409 4.123765 4.746377 22 C 6.648770 7.240384 1.376733 8.010438 8.520158 23 C 2.366368 2.385717 8.642099 1.387307 1.386480 24 C 7.942046 7.781538 1.463898 9.288292 9.149740 25 C 4.571676 4.127073 7.416153 5.160163 4.758296 26 C 9.129862 9.116089 2.503394 10.495625 10.485609 27 C 8.190917 7.617659 2.482191 9.478470 8.977205 28 C 10.341135 10.128950 3.772477 11.696277 11.507319 29 C 9.518956 8.798009 3.759278 10.788964 10.145140 30 C 10.525140 9.995082 4.270834 11.838969 11.361569 31 C 11.874186 11.219875 5.694303 13.172579 12.574652 32 H 2.771616 3.862146 4.307144 4.003988 4.836549 33 H 4.133563 4.466715 3.701266 5.456661 5.718458 34 H 2.948445 4.195446 4.731793 4.232598 5.196923 35 H 4.536974 3.778281 4.084745 5.554085 4.934441 36 H 3.347962 2.970792 5.333460 4.132690 3.817795 37 H 4.556128 4.600708 4.281839 5.521965 5.555179 38 H 3.973115 2.850405 4.938542 5.019330 4.162487 39 H 3.353068 1.084782 6.561476 3.870377 2.148409 40 H 2.153572 3.868321 8.680557 1.082743 3.412826 41 H 3.841535 2.165432 8.885700 3.402179 1.083642 42 H 3.323029 4.628858 7.162542 3.966049 5.130472 43 H 7.561274 8.271330 2.221473 8.914839 9.539871 44 H 5.452113 4.655568 8.149633 5.915993 5.170259 45 H 9.217557 9.473460 2.733577 10.592206 10.823173 46 H 7.458748 6.693130 2.674486 8.694929 8.032562 47 H 11.256381 11.143348 4.647615 12.623108 12.523051 48 H 9.886935 8.916358 4.628878 11.098030 10.223595 21 22 23 24 25 21 C 0.000000 22 C 6.828852 0.000000 23 C 4.719911 8.830976 0.000000 24 C 8.029160 2.531930 9.801779 0.000000 25 C 2.088352 7.663761 5.219391 8.244213 0.000000 26 C 9.006797 3.010249 11.086121 1.404502 9.286324 27 C 8.362945 3.777766 9.799062 1.403950 8.264476 28 C 10.129190 4.392920 12.202755 2.426350 10.214327 29 C 9.559338 4.954271 11.041128 2.426679 9.291058 30 C 10.388891 5.210300 12.191341 2.807038 10.224008 31 C 11.661922 6.609392 13.465104 4.230519 11.362498 32 H 4.775354 4.220872 4.866121 5.680104 5.930400 33 H 3.259004 3.775492 6.105366 4.775586 3.894868 34 H 2.648651 4.438962 5.183671 6.043074 4.135142 35 H 6.313983 4.900553 5.689688 4.866374 6.503003 36 H 5.956756 5.809776 4.301810 6.362519 6.449485 37 H 6.870834 4.713638 5.937206 5.291124 7.530876 38 H 3.740539 5.588642 5.061014 5.685517 3.225093 39 H 4.613819 7.204586 3.373240 7.388712 4.184706 40 H 4.592430 8.529560 2.162839 10.014842 5.872307 41 H 5.568816 9.385281 2.144909 9.809889 5.250694 42 H 1.081429 6.871532 4.822092 8.374659 3.149336 43 H 7.540030 1.080753 9.798436 2.938112 8.437375 44 H 3.132972 8.505941 5.763455 8.852184 1.081061 45 H 9.030513 2.702980 11.303485 2.164225 9.519360 46 H 7.827796 4.051005 8.916475 2.148005 7.640419 47 H 10.935096 5.049412 13.181119 3.409700 11.072528 48 H 9.983790 5.899577 11.218766 3.410353 9.521434 26 27 28 29 30 26 C 0.000000 27 C 2.414649 0.000000 28 C 1.383377 2.788891 0.000000 29 C 2.788744 1.384640 2.427692 0.000000 30 C 2.413559 2.413661 1.404823 1.403589 0.000000 31 C 3.714823 3.715336 2.451487 2.450725 1.423481 32 H 6.799733 6.139757 8.067704 7.517875 8.390669 33 H 5.768045 5.221157 6.912595 6.462009 7.222367 34 H 6.998977 6.625569 8.261394 7.947038 8.690273 35 H 6.239374 4.602214 7.168205 5.792043 6.984657 36 H 7.685701 6.289885 8.733626 7.528442 8.672908 37 H 6.511227 5.384226 7.575779 6.627564 7.634311 38 H 6.947569 5.481691 7.849067 6.580613 7.696031 39 H 8.752096 7.050612 9.659001 8.141233 9.394675 40 H 11.165456 10.308076 12.412909 11.644640 12.641736 41 H 11.172847 9.503530 12.120655 10.593867 11.864890 42 H 9.293111 8.851020 10.490784 10.100393 10.867920 43 H 2.893832 4.317902 4.226786 5.310325 5.280790 44 H 9.895063 8.739634 10.724838 9.664217 10.625571 45 H 1.085576 3.404229 2.130903 3.874269 3.391434 46 H 3.394069 1.084494 3.873317 2.146128 3.399811 47 H 2.146078 3.873668 1.084788 3.410140 2.159562 48 H 3.873675 2.147725 3.410195 1.084944 2.158123 31 32 33 34 35 31 C 0.000000 32 H 9.786095 0.000000 33 H 8.548511 3.310508 0.000000 34 H 10.066076 2.565711 1.776881 0.000000 35 H 8.218269 3.060247 4.287203 4.715548 0.000000 36 H 9.942796 2.495451 4.741133 4.512698 1.773137 37 H 8.925394 2.487432 4.910951 4.843549 1.770611 38 H 8.882680 4.031174 2.565830 3.493907 3.463337 39 H 10.552854 4.313099 4.501171 4.649630 3.456879 40 H 14.000801 4.536716 6.137410 4.703541 6.436919 41 H 13.015171 5.812422 6.566755 6.199474 5.487280 42 H 12.184892 4.683466 3.652437 2.543394 6.698951 43 H 6.608398 5.157587 4.580825 5.192245 5.966382 44 H 11.681413 6.872080 4.783796 5.187307 7.115963 45 H 4.580317 6.826725 5.857646 6.917191 6.735401 46 H 4.593973 5.577053 4.833757 6.202367 3.685025 47 H 2.674518 8.944243 7.747069 9.054832 8.206974 48 H 2.673106 8.050295 7.023426 8.541351 5.977364 36 37 38 39 40 36 H 0.000000 37 H 1.771063 0.000000 38 H 3.968854 4.804390 0.000000 39 H 3.123329 4.652026 2.376966 0.000000 40 H 4.945322 6.185067 5.996498 4.953039 0.000000 41 H 4.485717 6.251433 4.713713 2.499165 4.300256 42 H 6.168489 6.986513 4.552361 5.275159 4.197493 43 H 6.856830 5.697289 6.559736 8.255045 9.368441 44 H 7.141286 8.291943 3.746684 4.551727 6.657024 45 H 8.023823 6.792969 7.386997 9.220900 11.175679 46 H 5.421541 4.696270 4.680749 6.073908 9.573465 47 H 9.736223 8.524976 8.838277 10.699596 13.302909 48 H 7.748724 6.985577 6.756731 8.159014 12.008079 41 42 43 44 45 41 H 0.000000 42 H 6.042180 0.000000 43 H 10.423763 7.516860 0.000000 44 H 5.459908 4.165767 9.281475 0.000000 45 H 11.584789 9.203060 2.215944 10.202520 0.000000 46 H 8.509687 8.367498 4.799182 8.090692 4.297552 47 H 13.159216 11.255017 4.670113 11.588761 2.454601 48 H 10.567072 10.602712 6.335573 9.794958 4.959178 46 47 48 46 H 0.000000 47 H 4.958104 0.000000 48 H 2.479114 4.305449 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935788 0.0605652 0.0593890 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7584244503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000174 0.000059 0.000536 Rot= 1.000000 -0.000053 -0.000006 0.000085 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1336 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1463 489. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990156 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000066165 -0.000008451 0.000152574 2 9 -0.000004703 -0.000009313 0.000046387 3 9 0.000078645 0.000006096 0.000005289 4 8 0.000018234 -0.000093446 0.000048746 5 7 0.000116860 -0.000081502 -0.000135834 6 7 -0.000057716 0.000027484 -0.000071373 7 7 0.000135345 0.000011808 0.000058860 8 7 -0.000173072 0.000037688 0.000054067 9 7 0.000042995 0.000043738 -0.000225923 10 6 -0.000003118 0.000162031 -0.000099318 11 6 -0.000003319 -0.000113950 0.000083421 12 6 -0.000058691 -0.000004809 0.000050398 13 6 0.000006551 -0.000062401 0.000166280 14 6 -0.000021411 -0.000001031 0.000008331 15 6 0.000004966 -0.000017945 -0.000154999 16 6 -0.000059262 0.000008120 -0.000158589 17 6 -0.000107309 -0.000019362 -0.000157581 18 6 0.000044867 -0.000016234 0.000045768 19 6 0.000068053 -0.000015751 0.000076948 20 6 0.000108479 0.000047155 -0.000015749 21 6 -0.000130357 0.000166544 -0.000000885 22 6 -0.000030678 -0.000014919 -0.000043454 23 6 -0.000142069 -0.000017812 -0.000005996 24 6 -0.000036599 0.000004517 0.000022660 25 6 0.000008399 -0.000119725 0.000095206 26 6 0.000022558 -0.000003409 0.000102480 27 6 0.000029617 0.000001449 -0.000098419 28 6 0.000156782 0.000009971 0.000101689 29 6 -0.000075438 -0.000002128 -0.000083894 30 6 -0.000089190 0.000021611 -0.000243726 31 6 -0.000045848 -0.000078475 0.000485767 32 1 0.000016988 0.000057511 -0.000039870 33 1 -0.000021463 -0.000002060 -0.000022979 34 1 0.000071282 0.000045839 -0.000014013 35 1 0.000026478 0.000003041 -0.000030033 36 1 0.000021506 0.000012933 0.000009085 37 1 -0.000015434 0.000023636 0.000006416 38 1 0.000014782 0.000010690 0.000026845 39 1 -0.000015075 0.000012535 0.000016877 40 1 -0.000010031 0.000000970 0.000002253 41 1 -0.000008318 0.000000382 -0.000018870 42 1 0.000057481 -0.000000731 -0.000031771 43 1 -0.000018164 -0.000024094 0.000000978 44 1 0.000009266 -0.000036087 0.000029685 45 1 0.000020128 0.000026726 -0.000056210 46 1 0.000027126 0.000006268 -0.000004091 47 1 -0.000026242 -0.000005223 0.000010323 48 1 -0.000020044 0.000000112 0.000006245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485767 RMS 0.000080274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420984 RMS 0.000048107 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.59D-07 DEPred=-2.09D-06 R= 3.15D-01 Trust test= 3.15D-01 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00387 0.00474 0.00699 0.00871 Eigenvalues --- 0.00992 0.01100 0.01286 0.01508 0.01660 Eigenvalues --- 0.01684 0.01759 0.01777 0.01804 0.01946 Eigenvalues --- 0.02038 0.02044 0.02120 0.02128 0.02143 Eigenvalues --- 0.02165 0.02171 0.02173 0.02189 0.02207 Eigenvalues --- 0.02213 0.02229 0.02237 0.02257 0.02260 Eigenvalues --- 0.02271 0.02335 0.02423 0.02458 0.02488 Eigenvalues --- 0.02718 0.02825 0.03898 0.04765 0.04995 Eigenvalues --- 0.05386 0.05494 0.05639 0.05680 0.05919 Eigenvalues --- 0.06628 0.06936 0.07630 0.09299 0.12764 Eigenvalues --- 0.14895 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16013 0.16029 0.16146 0.16250 0.17022 Eigenvalues --- 0.17353 0.18851 0.19405 0.21937 0.22318 Eigenvalues --- 0.22418 0.22804 0.23325 0.23608 0.23896 Eigenvalues --- 0.24228 0.24457 0.24669 0.24895 0.24995 Eigenvalues --- 0.25000 0.25115 0.25436 0.25918 0.27059 Eigenvalues --- 0.27355 0.27987 0.28930 0.29213 0.29656 Eigenvalues --- 0.30499 0.32264 0.33114 0.33530 0.34319 Eigenvalues --- 0.34377 0.34523 0.34608 0.34872 0.35185 Eigenvalues --- 0.35356 0.35372 0.35403 0.35427 0.35508 Eigenvalues --- 0.35622 0.35678 0.35842 0.35905 0.36461 Eigenvalues --- 0.36844 0.39360 0.41410 0.42022 0.42215 Eigenvalues --- 0.42904 0.43158 0.44658 0.45226 0.46020 Eigenvalues --- 0.46696 0.46774 0.47059 0.47101 0.47506 Eigenvalues --- 0.47868 0.48163 0.48430 0.50702 0.51835 Eigenvalues --- 0.52816 0.53388 0.55020 0.56458 0.60041 Eigenvalues --- 0.62822 0.65905 1.23198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.56199235D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71523 1.16113 -0.38133 -0.23619 -0.33607 RFO-DIIS coefs: 0.04312 0.04378 -0.00966 Iteration 1 RMS(Cart)= 0.00353349 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31709 0.00013 -0.00027 0.00024 -0.00003 3.31706 R2 3.23237 -0.00005 0.00024 -0.00021 0.00003 3.23241 R3 2.56416 0.00005 0.00002 -0.00000 0.00002 2.56417 R4 2.54040 -0.00008 -0.00004 -0.00000 -0.00004 2.54036 R5 2.66898 -0.00007 0.00016 -0.00016 -0.00000 2.66898 R6 1.84066 0.00000 0.00003 -0.00004 -0.00001 1.84065 R7 2.57230 -0.00013 0.00018 -0.00024 -0.00006 2.57224 R8 2.73830 -0.00003 0.00012 -0.00017 -0.00005 2.73825 R9 2.54249 0.00016 -0.00015 0.00020 0.00005 2.54254 R10 2.45932 0.00002 -0.00010 0.00010 0.00000 2.45932 R11 2.60379 0.00007 -0.00019 0.00017 -0.00002 2.60377 R12 2.50935 0.00004 0.00002 0.00001 0.00003 2.50938 R13 2.50473 -0.00006 0.00003 -0.00008 -0.00005 2.50468 R14 2.56162 0.00004 -0.00014 0.00013 -0.00001 2.56161 R15 2.20989 0.00014 -0.00010 0.00010 -0.00000 2.20989 R16 2.94436 0.00006 -0.00009 0.00011 0.00002 2.94438 R17 2.92134 0.00006 0.00006 0.00000 0.00006 2.92140 R18 2.89021 0.00010 -0.00051 0.00061 0.00011 2.89032 R19 2.88165 -0.00003 -0.00009 0.00007 -0.00002 2.88164 R20 2.83745 -0.00001 0.00006 -0.00005 0.00002 2.83747 R21 2.07100 -0.00006 0.00028 -0.00027 0.00001 2.07102 R22 2.06695 -0.00002 0.00001 -0.00002 -0.00001 2.06694 R23 2.06125 -0.00005 0.00015 -0.00018 -0.00003 2.06121 R24 2.63667 -0.00002 -0.00014 0.00017 0.00003 2.63670 R25 2.63884 0.00015 -0.00028 0.00029 0.00001 2.63886 R26 2.06155 0.00003 -0.00014 0.00014 -0.00000 2.06155 R27 2.06553 -0.00003 0.00010 -0.00011 -0.00002 2.06551 R28 2.06394 -0.00002 0.00005 -0.00006 -0.00001 2.06393 R29 2.61745 -0.00004 0.00003 -0.00007 -0.00003 2.61742 R30 2.62908 -0.00006 0.00009 -0.00009 0.00000 2.62908 R31 2.04994 -0.00002 0.00006 -0.00006 -0.00000 2.04994 R32 2.60165 -0.00001 0.00003 -0.00003 0.00000 2.60165 R33 2.76637 0.00001 0.00001 0.00003 0.00003 2.76640 R34 2.62163 0.00004 0.00001 0.00003 0.00003 2.62166 R35 2.04609 0.00001 -0.00002 0.00003 0.00001 2.04610 R36 2.62007 0.00006 -0.00006 0.00005 -0.00001 2.62006 R37 2.04779 0.00002 -0.00004 0.00005 0.00001 2.04779 R38 2.04361 -0.00005 0.00012 -0.00013 -0.00001 2.04360 R39 2.04233 -0.00001 0.00001 -0.00001 -0.00001 2.04232 R40 2.65412 0.00009 -0.00016 0.00018 0.00002 2.65414 R41 2.65308 0.00010 -0.00021 0.00025 0.00005 2.65313 R42 2.04291 -0.00004 0.00010 -0.00012 -0.00002 2.04289 R43 2.61420 -0.00001 0.00002 -0.00005 -0.00003 2.61417 R44 2.05144 -0.00006 0.00014 -0.00015 -0.00001 2.05143 R45 2.61659 -0.00006 0.00011 -0.00014 -0.00002 2.61657 R46 2.04940 -0.00002 0.00006 -0.00008 -0.00001 2.04938 R47 2.65473 0.00006 -0.00016 0.00018 0.00002 2.65475 R48 2.04995 -0.00002 0.00005 -0.00004 0.00001 2.04996 R49 2.65240 0.00008 -0.00012 0.00013 0.00002 2.65242 R50 2.05025 -0.00001 0.00002 -0.00001 0.00001 2.05026 R51 2.68999 -0.00012 0.00026 -0.00028 -0.00002 2.68997 A1 1.55815 -0.00002 0.00002 -0.00003 -0.00001 1.55814 A2 1.86424 -0.00002 0.00028 -0.00039 -0.00011 1.86413 A3 2.09160 0.00002 0.00032 -0.00028 0.00003 2.09163 A4 1.91215 -0.00000 -0.00020 0.00025 0.00005 1.91219 A5 2.26741 -0.00001 -0.00012 0.00003 -0.00009 2.26732 A6 1.95073 -0.00004 0.00015 -0.00015 0.00000 1.95073 A7 1.78050 -0.00008 0.00048 -0.00059 -0.00011 1.78039 A8 1.78587 -0.00016 0.00056 -0.00065 -0.00009 1.78577 A9 1.86453 -0.00002 0.00054 -0.00062 -0.00007 1.86445 A10 1.89870 -0.00000 0.00046 -0.00060 -0.00015 1.89856 A11 1.93298 0.00002 -0.00006 0.00006 -0.00000 1.93298 A12 1.92295 -0.00000 0.00028 -0.00021 0.00007 1.92302 A13 1.91583 -0.00004 -0.00062 0.00054 -0.00008 1.91575 A14 1.92784 0.00004 -0.00055 0.00077 0.00022 1.92806 A15 1.93815 -0.00000 -0.00027 0.00023 -0.00004 1.93811 A16 1.95790 0.00003 0.00026 -0.00023 0.00003 1.95793 A17 1.85012 -0.00003 0.00002 -0.00008 -0.00006 1.85005 A18 1.93010 -0.00004 0.00016 -0.00022 -0.00006 1.93004 A19 1.90595 0.00002 -0.00015 0.00019 0.00004 1.90600 A20 1.87833 0.00002 -0.00003 0.00012 0.00010 1.87843 A21 1.93273 0.00004 0.00025 -0.00028 -0.00003 1.93270 A22 1.90016 -0.00001 0.00033 -0.00032 0.00001 1.90017 A23 1.87513 -0.00002 -0.00038 0.00037 -0.00000 1.87513 A24 1.89865 -0.00002 0.00003 -0.00005 -0.00002 1.89862 A25 1.95631 0.00001 -0.00030 0.00039 0.00009 1.95640 A26 1.89990 -0.00001 0.00009 -0.00013 -0.00004 1.89985 A27 2.14006 0.00007 -0.00046 0.00054 0.00008 2.14013 A28 2.11317 -0.00002 0.00020 -0.00025 -0.00005 2.11312 A29 2.02990 -0.00005 0.00026 -0.00028 -0.00003 2.02987 A30 1.92650 0.00002 -0.00036 0.00033 -0.00003 1.92646 A31 1.93243 -0.00001 -0.00003 0.00000 -0.00003 1.93240 A32 1.92727 -0.00003 0.00016 -0.00017 -0.00001 1.92726 A33 1.89477 -0.00000 0.00007 -0.00003 0.00004 1.89481 A34 1.89188 0.00000 0.00008 -0.00007 0.00001 1.89189 A35 1.88992 0.00001 0.00009 -0.00007 0.00002 1.88994 A36 1.98693 0.00001 -0.00001 0.00003 0.00001 1.98695 A37 2.11171 -0.00000 0.00021 -0.00008 0.00012 2.11184 A38 2.18454 -0.00001 -0.00020 0.00006 -0.00014 2.18440 A39 2.07764 -0.00000 -0.00024 0.00027 0.00003 2.07767 A40 2.04543 -0.00005 0.00040 -0.00043 -0.00003 2.04540 A41 2.16004 0.00005 -0.00015 0.00016 0.00000 2.16005 A42 2.13357 0.00001 -0.00014 0.00016 0.00002 2.13359 A43 2.05745 -0.00001 -0.00011 0.00006 -0.00005 2.05739 A44 2.09215 -0.00001 0.00025 -0.00022 0.00003 2.09218 A45 2.00125 0.00001 -0.00005 0.00005 -0.00000 2.00125 A46 2.08188 0.00004 -0.00021 0.00024 0.00004 2.08192 A47 2.20005 -0.00005 0.00026 -0.00029 -0.00003 2.20001 A48 2.04550 -0.00000 0.00003 -0.00001 0.00002 2.04552 A49 2.11272 0.00001 0.00001 0.00001 0.00002 2.11274 A50 2.12497 -0.00000 -0.00004 0.00000 -0.00004 2.12493 A51 2.06613 -0.00000 0.00003 -0.00004 -0.00001 2.06613 A52 2.12205 0.00001 0.00001 0.00000 0.00001 2.12206 A53 2.09500 -0.00000 -0.00004 0.00003 -0.00001 2.09500 A54 1.93103 0.00008 -0.00017 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-3.13394 D61 1.05083 -0.00001 -0.00033 0.00017 -0.00016 1.05066 D62 -1.04217 -0.00000 -0.00053 0.00037 -0.00016 -1.04234 D63 1.77799 0.00001 -0.00137 0.00051 -0.00086 1.77713 D64 -1.35993 0.00001 -0.00074 0.00001 -0.00074 -1.36067 D65 -2.33102 -0.00000 -0.00141 0.00048 -0.00094 -2.33196 D66 0.81424 0.00000 -0.00079 -0.00003 -0.00081 0.81343 D67 -0.25049 0.00001 -0.00152 0.00066 -0.00086 -0.25134 D68 2.89477 0.00001 -0.00089 0.00016 -0.00073 2.89404 D69 -0.00197 0.00001 -0.00050 0.00065 0.00015 -0.00182 D70 3.12687 0.00001 -0.00017 0.00026 0.00009 3.12696 D71 -3.13209 0.00000 -0.00057 0.00050 -0.00007 -3.13217 D72 -0.00326 0.00000 -0.00024 0.00010 -0.00013 -0.00339 D73 -3.12960 -0.00001 0.00011 -0.00024 -0.00013 -3.12973 D74 0.01831 -0.00001 0.00009 -0.00028 -0.00019 0.01812 D75 0.00071 0.00000 0.00017 -0.00008 0.00009 0.00080 D76 -3.13456 -0.00000 0.00015 -0.00013 0.00003 -3.13453 D77 3.13272 -0.00000 0.00042 -0.00039 0.00003 3.13274 D78 -0.00691 0.00000 0.00033 -0.00032 0.00000 -0.00691 D79 0.00366 -0.00000 0.00009 -0.00001 0.00009 0.00374 D80 -3.13597 0.00000 0.00000 0.00006 0.00006 -3.13590 D81 0.00122 -0.00000 0.00002 -0.00003 -0.00001 0.00121 D82 -3.14053 0.00000 -0.00021 0.00019 -0.00002 -3.14055 D83 3.13637 0.00000 0.00004 0.00001 0.00005 3.13642 D84 -0.00538 0.00001 -0.00019 0.00023 0.00004 -0.00534 D85 0.00496 -0.00000 -0.00050 0.00049 -0.00001 0.00495 D86 3.13794 -0.00001 -0.00053 0.00014 -0.00038 3.13755 D87 -3.13373 -0.00001 0.00006 0.00003 0.00009 -3.13363 D88 -0.00074 -0.00001 0.00004 -0.00032 -0.00028 -0.00103 D89 -3.11579 -0.00004 -0.00190 -0.00095 -0.00285 -3.11865 D90 0.02532 -0.00004 -0.00186 -0.00099 -0.00285 0.02247 D91 0.02277 -0.00003 -0.00249 -0.00047 -0.00296 0.01981 D92 -3.11931 -0.00003 -0.00244 -0.00051 -0.00295 -3.12226 D93 3.14151 -0.00001 0.00017 -0.00021 -0.00003 3.14148 D94 -0.00151 -0.00000 0.00012 -0.00012 0.00000 -0.00151 D95 -0.00206 -0.00001 0.00026 -0.00027 -0.00001 -0.00207 D96 3.13810 -0.00000 0.00021 -0.00018 0.00003 3.13813 D97 3.13934 0.00001 -0.00023 0.00023 -0.00000 3.13934 D98 -0.00081 0.00000 -0.00018 0.00014 -0.00004 -0.00085 D99 -0.00210 0.00000 0.00000 0.00001 0.00001 -0.00209 D100 3.14094 -0.00000 0.00005 -0.00008 -0.00003 3.14091 D101 3.14153 -0.00000 -0.00009 -0.00006 -0.00016 3.14137 D102 0.00223 -0.00001 -0.00019 -0.00021 -0.00040 0.00183 D103 0.00041 -0.00000 -0.00014 -0.00002 -0.00016 0.00025 D104 -3.13889 -0.00001 -0.00023 -0.00017 -0.00040 -3.13929 D105 -3.14103 0.00000 0.00006 0.00008 0.00014 -3.14089 D106 0.00099 0.00000 0.00014 -0.00004 0.00009 0.00108 D107 0.00009 0.00000 0.00011 0.00004 0.00014 0.00024 D108 -3.14107 -0.00000 0.00018 -0.00008 0.00010 -3.14098 D109 -0.00063 0.00000 0.00007 -0.00000 0.00007 -0.00057 D110 -3.14087 -0.00000 0.00001 -0.00005 -0.00004 -3.14092 D111 3.13869 0.00001 0.00016 0.00014 0.00030 3.13900 D112 -0.00155 0.00001 0.00010 0.00010 0.00020 -0.00135 D113 -0.00036 -0.00000 -0.00001 -0.00003 -0.00004 -0.00040 D114 3.14137 -0.00000 -0.00002 -0.00004 -0.00007 3.14130 D115 3.14080 0.00000 -0.00008 0.00010 0.00001 3.14081 D116 -0.00066 0.00000 -0.00010 0.00008 -0.00002 -0.00067 D117 0.00035 0.00000 0.00003 0.00002 0.00005 0.00040 D118 -3.14061 0.00000 -0.00004 0.00003 -0.00001 -3.14062 D119 3.14060 0.00000 0.00009 0.00006 0.00015 3.14076 D120 -0.00036 0.00000 0.00002 0.00008 0.00010 -0.00026 D121 0.00014 -0.00000 -0.00006 -0.00000 -0.00006 0.00008 D122 3.14110 -0.00000 0.00001 -0.00002 -0.00000 3.14110 D123 -3.14159 -0.00000 -0.00005 0.00001 -0.00003 3.14156 D124 -0.00063 -0.00000 0.00003 -0.00000 0.00003 -0.00061 Item Value Threshold Converged? Maximum Force 0.000421 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.018070 0.000006 NO RMS Displacement 0.003534 0.000004 NO Predicted change in Energy=-1.832738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762184 -1.441402 2.595682 2 9 0 -3.562186 -1.050158 1.719037 3 9 0 -6.946433 -0.998996 -1.523840 4 8 0 -0.807576 0.396741 -1.193877 5 7 0 -2.261225 1.998524 0.861485 6 7 0 1.601959 -1.022345 0.199671 7 7 0 -2.037649 2.787053 -0.225266 8 7 0 -3.939366 3.415456 0.840987 9 7 0 8.794714 0.583617 -1.739199 10 6 0 -1.524313 -0.146084 -0.104658 11 6 0 -0.841013 -1.499277 0.255390 12 6 0 -1.432072 0.832136 1.088866 13 6 0 -2.985622 -0.389632 -0.484923 14 6 0 -0.757451 -2.411894 -0.963404 15 6 0 0.518195 -1.304021 0.862847 16 6 0 -3.939224 -0.827447 0.434736 17 6 0 -3.438162 -0.167362 -1.787152 18 6 0 2.691352 -0.890944 1.033005 19 6 0 -5.271386 -1.039423 0.120322 20 6 0 -4.764482 -0.367597 -2.156410 21 6 0 -3.400885 2.378782 1.467147 22 6 0 2.418912 -1.081195 2.369034 23 6 0 -5.659271 -0.801374 -1.190229 24 6 0 3.999777 -0.576062 0.456876 25 6 0 -3.073391 3.616948 -0.182238 26 6 0 5.146698 -0.458354 1.258978 27 6 0 4.126307 -0.385198 -0.928297 28 6 0 6.377655 -0.160622 0.702392 29 6 0 5.352989 -0.087361 -1.497275 30 6 0 6.491896 0.027826 -0.685050 31 6 0 7.756073 0.333213 -1.263722 32 1 0 -1.479102 -1.967623 1.013393 33 1 0 -0.392627 1.153466 1.201341 34 1 0 -1.762094 0.373351 2.021782 35 1 0 -0.119404 -1.966821 -1.728208 36 1 0 -1.749557 -2.577615 -1.391141 37 1 0 -0.337747 -3.381211 -0.685667 38 1 0 -1.070742 1.331746 -1.266263 39 1 0 -2.716533 0.167132 -2.524792 40 1 0 -5.975808 -1.375093 0.870961 41 1 0 -5.103912 -0.192654 -3.170546 42 1 0 -3.782578 1.882823 2.349086 43 1 0 3.092423 -1.036948 3.213099 44 1 0 -3.195453 4.399282 -0.918260 45 1 0 5.078824 -0.602874 2.332745 46 1 0 3.242803 -0.474714 -1.550808 47 1 0 7.256593 -0.072884 1.332110 48 1 0 5.439509 0.057907 -2.568971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429645 0.000000 3 F 8.751512 4.687429 0.000000 4 O 4.494850 4.262213 6.304168 0.000000 5 N 4.897094 3.423793 6.051948 2.983842 0.000000 6 N 2.573267 5.383089 8.720438 3.124362 4.948519 7 N 5.803158 4.563848 6.333768 2.857425 1.361173 8 N 6.983738 4.566722 5.841425 4.802231 2.196423 9 N 9.349516 12.935285 15.821971 9.619577 11.445493 10 C 3.767991 2.880302 5.669296 1.412363 2.464917 11 C 2.837350 3.122300 6.379036 2.386708 3.823476 12 C 3.500604 2.911620 6.370829 2.406342 1.449020 13 C 4.964111 2.371953 4.139891 2.421752 2.835640 14 C 3.989767 4.112950 6.372902 2.818521 5.004333 15 C 1.755312 4.176963 7.842831 2.979996 4.316478 16 C 5.210554 1.356903 3.592876 3.736073 3.314198 17 C 6.202848 3.617743 3.615095 2.755027 3.618220 18 C 2.542962 6.293070 9.971762 4.342767 5.736415 19 C 6.533985 2.340377 2.347486 4.869835 4.340451 20 C 7.367461 4.114668 2.357907 4.143403 4.579576 21 C 5.761818 3.441961 5.738144 4.211269 1.345455 22 C 1.710517 6.016394 10.142530 5.028803 5.801815 23 C 7.481834 3.594924 1.344299 4.997443 4.857537 24 C 3.975590 7.681218 11.132009 5.175130 6.781766 25 C 6.929313 5.063165 6.173111 4.065350 2.090040 26 C 4.687976 8.741084 12.420958 6.496234 7.814830 27 C 4.985111 8.158645 11.105720 5.002516 7.048831 28 C 6.062876 10.031216 13.534782 7.452116 8.906035 29 C 6.297716 9.526384 12.333190 6.187000 8.239595 30 C 6.763981 10.393568 13.503579 7.326479 9.104534 31 C 8.182833 11.786160 14.765031 8.564170 10.374778 32 H 2.793548 2.383048 6.104712 3.303514 4.045382 33 H 3.164035 3.894878 7.417013 2.545955 2.078770 34 H 3.161435 2.314814 6.429008 3.354417 2.058302 35 H 4.444017 4.957471 6.898318 2.519031 5.197871 36 H 4.847121 3.910493 5.432971 3.126185 5.126126 37 H 3.967362 4.649023 7.074759 3.840825 5.919036 38 H 5.095547 4.559910 6.326330 0.974029 2.527677 39 H 6.395945 4.495221 4.500424 2.338413 3.876619 40 H 6.955544 2.578833 2.611251 5.840682 5.017918 41 H 8.319847 5.198101 2.599368 4.765828 5.398093 42 H 5.636146 3.007975 5.771864 4.859184 2.130930 43 H 2.444341 6.820280 11.100390 6.056970 6.588302 44 H 7.881895 6.065164 6.601362 4.668860 3.131120 45 H 4.405184 8.674316 12.634752 6.934406 7.925162 46 H 4.927610 7.571717 10.202751 4.158413 6.498491 47 H 6.756242 10.869718 14.516890 8.463568 9.751978 48 H 7.127338 10.032215 12.474811 6.405604 8.650741 6 7 8 9 10 6 N 0.000000 7 N 5.285720 0.000000 8 N 7.128229 2.268990 0.000000 9 N 7.620634 11.157384 13.297875 0.000000 10 C 3.260986 2.980160 4.405825 10.473133 0.000000 11 C 2.489715 4.476113 5.839291 10.058035 1.558097 12 C 3.665394 2.432153 3.608533 10.613523 1.545938 13 C 4.681335 3.325267 4.140816 11.886831 1.529490 14 C 2.974963 5.404887 6.880293 10.040856 2.541539 15 C 1.301418 4.945019 6.491825 8.878885 2.539434 16 C 5.549590 4.137173 4.262308 12.995010 2.566515 17 C 5.484641 3.623464 4.471566 12.256000 2.548344 18 C 1.377857 6.121630 7.908753 6.863707 4.429551 19 C 6.873824 5.021793 4.705272 14.281010 3.858656 20 C 6.819925 4.595296 4.896600 13.598922 3.841542 21 C 6.180826 2.211189 1.325417 12.737186 3.516681 22 C 2.318839 6.446292 7.936152 7.765310 4.747906 23 C 7.396357 5.188843 4.986538 14.530562 4.325013 24 C 2.452520 6.944521 8.894367 5.399910 5.569181 25 C 6.597560 1.327908 1.355544 12.348164 4.070144 26 C 3.742378 8.021875 9.886237 4.835576 6.816114 27 C 2.837359 6.967911 9.090128 4.836340 5.715336 28 C 4.878788 8.964747 10.920095 3.515314 7.943088 29 C 4.221854 8.031301 10.202209 3.514855 7.017131 30 C 5.079082 8.976518 11.073214 2.592895 8.039074 31 C 6.469326 10.149715 12.276536 1.169425 9.364760 32 H 3.323947 4.945017 5.921163 10.937864 2.137776 33 H 3.117029 2.722115 4.222063 9.663267 2.162216 34 H 4.072457 3.309246 3.922906 11.208719 2.201840 35 H 2.751698 5.342080 7.082498 9.271804 2.815096 36 H 4.022711 5.497447 6.759775 11.013455 2.760093 37 H 3.179706 6.414757 7.842003 10.011575 3.494503 38 H 3.851499 2.033839 4.124482 9.905079 1.933659 39 H 5.242798 3.551434 4.834811 11.545537 2.715979 40 H 7.615616 5.833889 5.205512 15.126724 4.719968 41 H 7.550858 5.191849 5.519695 13.993683 4.713318 42 H 6.484846 3.238780 2.155901 13.288728 3.903471 43 H 3.361911 7.263813 8.654298 7.724481 5.754599 44 H 7.325228 2.102387 2.148550 12.609415 4.910703 45 H 4.100555 8.287292 9.984992 5.638823 7.053439 46 H 2.460985 6.346602 8.511032 5.655022 4.992469 47 H 5.844552 9.848228 11.737088 3.497106 8.897976 48 H 4.853773 8.297535 10.529209 3.496040 7.389808 11 12 13 14 15 11 C 0.000000 12 C 2.545490 0.000000 13 C 2.525614 2.526469 0.000000 14 C 1.524897 3.897520 3.046841 0.000000 15 C 1.501524 2.901343 3.863849 2.487941 0.000000 16 C 3.175285 3.076998 1.395282 3.819549 4.503220 17 C 3.562465 3.646213 1.396423 3.592033 4.895636 18 C 3.667745 4.469312 5.897750 4.265346 2.218603 19 C 4.456222 4.379628 2.452196 4.840842 5.842996 20 C 4.742477 4.803762 2.441044 4.653892 6.156256 21 C 4.802150 2.532081 3.412790 5.987145 5.411784 22 C 3.907607 4.486618 6.150798 4.792201 2.435359 23 C 5.078631 5.072655 2.795601 5.164597 6.529078 24 C 4.932156 5.646894 7.051067 5.293268 3.579965 25 C 5.599178 3.473444 4.018956 6.505439 6.181232 26 C 6.159820 6.706304 8.317484 6.604110 4.721770 27 C 5.226524 6.037088 7.125738 5.287705 4.131696 28 C 7.355336 7.882054 9.441034 7.665040 5.972133 29 C 6.590220 7.319198 8.405276 6.559417 5.515947 30 C 7.549041 8.159838 9.488818 7.653937 6.313074 31 C 8.920516 9.497663 10.794121 8.950190 7.719437 32 H 1.095935 2.801171 2.646623 2.150787 2.110030 33 H 2.851828 1.093778 3.456626 4.187005 2.642616 34 H 2.734093 1.090748 2.891839 4.204549 3.058827 35 H 2.161938 4.182483 3.499784 1.090925 2.749437 36 H 2.167794 4.228195 2.671396 1.093022 3.441686 37 H 2.163455 4.700936 4.000135 1.092183 2.728599 38 H 3.222250 2.434503 2.690799 3.768915 3.742339 39 H 3.744851 3.892377 2.131540 3.595458 4.909568 40 H 5.173052 5.056172 3.427939 5.627709 6.494397 41 H 5.622865 5.716222 3.426153 5.356139 7.007959 42 H 4.947219 2.866527 3.718978 6.210361 5.555316 43 H 4.943046 5.336375 7.144020 5.844244 3.495949 44 H 6.458625 4.456747 4.813055 7.234502 7.034997 45 H 6.337460 6.782201 8.545175 6.942568 4.842679 46 H 4.581444 5.525413 6.319543 4.483273 3.733225 47 H 8.292475 8.739058 10.406965 8.658248 6.865997 48 H 7.060226 7.822904 8.690591 6.861492 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371405 0.000000 18 C 6.657815 6.785853 0.000000 19 C 1.385079 2.785616 8.016248 0.000000 20 C 2.757998 1.391247 8.126236 2.427306 0.000000 21 C 3.411098 4.132154 6.927838 4.122722 4.746805 22 C 6.650699 7.239772 1.376733 8.012436 8.519978 23 C 2.366379 2.385709 8.641972 1.387323 1.386476 24 C 7.943011 7.779822 1.463916 9.288834 9.147948 25 C 4.569789 4.126719 7.418232 5.157957 4.757493 26 C 9.130695 9.113913 2.503382 10.496220 10.483539 27 C 8.191840 7.616186 2.482253 9.478621 8.975227 28 C 10.341871 10.126606 3.772467 11.696634 11.504903 29 C 9.519749 8.796293 3.759305 10.788901 10.142791 30 C 10.525858 9.992937 4.270829 11.839022 11.359019 31 C 11.874842 11.217641 5.694288 13.172487 12.571887 32 H 2.772553 3.862889 4.307239 4.005066 4.837506 33 H 4.134012 4.466650 3.703900 5.457074 5.718500 34 H 2.949666 4.196373 4.733847 4.233982 5.198137 35 H 4.535144 3.775670 4.084379 5.551581 4.931290 36 H 3.345378 2.969433 5.333199 4.129629 3.815703 37 H 4.554959 4.599420 4.281437 5.520360 5.553461 38 H 3.972871 2.850145 4.937645 5.019011 4.162192 39 H 3.353054 1.084781 6.559166 3.870360 2.148426 40 H 2.153574 3.868310 8.682184 1.082748 3.412819 41 H 3.841552 2.165443 8.883895 3.402188 1.083646 42 H 3.321872 4.629292 7.165028 3.965281 5.131084 43 H 7.563548 8.270866 2.221483 8.917319 9.539948 44 H 5.449999 4.654902 8.151588 5.913346 5.168945 45 H 9.218355 9.471128 2.733556 10.593027 10.821207 46 H 7.459780 6.692206 2.674590 8.694998 8.030868 47 H 11.257041 11.140759 4.647592 12.623506 12.520498 48 H 9.887707 8.914877 4.628921 11.097734 10.221188 21 22 23 24 25 21 C 0.000000 22 C 6.830438 0.000000 23 C 4.719675 8.831970 0.000000 24 C 8.032531 2.531925 9.801067 0.000000 25 C 2.088247 7.664655 5.217699 8.247394 0.000000 26 C 9.008543 3.010144 11.085361 1.404511 9.287359 27 C 8.368773 3.777831 9.797926 1.403975 8.271000 28 C 10.131795 4.392812 12.201646 2.426350 10.216402 29 C 9.565562 4.954277 11.039654 2.426668 9.298124 30 C 10.393559 5.210236 12.189899 2.807015 10.228848 31 C 11.667036 6.609293 13.463437 4.230485 11.367930 32 H 4.773927 4.221141 4.867227 5.680164 5.929479 33 H 3.259090 3.776502 6.105615 4.778986 3.894808 34 H 2.648587 4.440394 5.185072 6.045616 4.134988 35 H 6.313690 4.900487 5.686635 4.865845 6.503426 36 H 5.955045 5.809847 4.298983 6.362093 6.448767 37 H 6.869857 4.713856 5.935381 5.290404 7.530698 38 H 3.741307 5.587071 5.060689 5.684990 3.226122 39 H 4.614684 7.202823 3.373243 7.385899 4.185229 40 H 4.590995 8.532404 2.162834 10.016097 5.869729 41 H 5.569630 9.384527 2.144906 9.807260 5.250341 42 H 1.081426 6.873448 4.822202 8.378044 3.149244 43 H 7.541791 1.080750 9.799843 2.938107 8.438265 44 H 3.132856 8.506646 5.761178 8.855303 1.081052 45 H 9.030227 2.702820 11.302982 2.164242 9.517911 46 H 7.835119 4.051146 8.915359 2.148041 7.649117 47 H 10.936670 5.049264 13.180001 3.409703 11.073242 48 H 9.991460 5.899615 11.217050 3.410351 9.530621 26 27 28 29 30 26 C 0.000000 27 C 2.414689 0.000000 28 C 1.383361 2.788933 0.000000 29 C 2.788750 1.384627 2.427724 0.000000 30 C 2.413540 2.413663 1.404834 1.403598 0.000000 31 C 3.714759 3.715350 2.451431 2.450764 1.423470 32 H 6.799957 6.139612 8.067874 7.517733 8.390669 33 H 5.769350 5.227199 6.914658 6.467943 7.226492 34 H 7.000357 6.629603 8.263258 7.951127 8.693370 35 H 6.239437 4.600810 7.168120 5.790750 6.983988 36 H 7.685879 6.288617 8.733631 7.527204 8.672280 37 H 6.511826 5.381705 7.575984 6.625152 7.633188 38 H 6.945348 5.483744 7.847381 6.582671 7.696202 39 H 8.748631 7.048286 9.655382 8.138658 9.391444 40 H 11.166964 10.308732 12.414161 11.645104 12.642507 41 H 11.169883 9.500616 12.117222 10.590454 11.861243 42 H 9.295236 8.856389 10.493694 10.106172 10.872526 43 H 2.893683 4.317969 4.226624 5.310320 5.280694 44 H 9.895881 8.746401 10.726772 9.671664 10.630557 45 H 1.085572 3.404271 2.130868 3.874270 3.391407 46 H 3.394110 1.084488 3.873353 2.146112 3.399808 47 H 2.146065 3.873716 1.084793 3.410182 2.159592 48 H 3.873688 2.147708 3.410233 1.084952 2.158143 31 32 33 34 35 31 C 0.000000 32 H 9.786090 0.000000 33 H 8.552816 3.310128 0.000000 34 H 10.069342 2.564584 1.776835 0.000000 35 H 8.217606 3.060254 4.288718 4.715640 0.000000 36 H 9.942141 2.495400 4.741644 4.511807 1.773156 37 H 8.924182 2.487514 4.911935 4.843116 1.770611 38 H 8.883116 4.031058 2.565287 3.493956 3.463955 39 H 10.549567 4.313603 4.500829 4.650249 3.454473 40 H 14.001419 4.537813 6.137969 4.704979 6.434539 41 H 13.011216 5.813356 6.566708 6.200676 5.483916 42 H 12.189920 4.681454 3.652540 2.543224 6.697980 43 H 6.608245 5.157878 4.581556 5.193699 5.966323 44 H 11.687095 6.871290 4.783708 5.187146 7.116555 45 H 4.580229 6.827123 5.856755 6.917215 6.735967 46 H 4.593994 5.576763 4.841657 6.207383 3.682701 47 H 2.674461 8.944495 7.748006 9.056020 8.207185 48 H 2.673189 8.050048 7.030598 8.546204 5.975610 36 37 38 39 40 36 H 0.000000 37 H 1.771064 0.000000 38 H 3.969822 4.804824 0.000000 39 H 3.123115 4.650994 2.376731 0.000000 40 H 4.942101 6.183472 5.996196 4.953026 0.000000 41 H 4.483973 6.249627 4.713444 2.499205 4.300249 42 H 6.165872 6.984743 4.552855 5.275864 4.196322 43 H 6.856928 5.697545 6.557998 8.253313 9.371913 44 H 7.140820 8.291963 3.747703 4.552076 6.653952 45 H 8.024569 6.794793 7.383277 9.217167 11.177567 46 H 5.419534 4.692178 4.685183 6.072421 9.573841 47 H 9.736556 8.525870 8.835669 10.695633 13.304317 48 H 7.746995 6.982196 6.760406 8.156893 12.008167 41 42 43 44 45 41 H 0.000000 42 H 6.043167 0.000000 43 H 10.423227 7.519124 0.000000 44 H 5.459019 4.165673 9.282139 0.000000 45 H 11.581995 9.203445 2.215679 10.200698 0.000000 46 H 8.507100 8.373956 4.799327 8.099820 4.297602 47 H 13.155621 11.257102 4.669888 11.589206 2.454555 48 H 10.563541 10.609641 6.335602 9.804843 4.959187 46 47 48 46 H 0.000000 47 H 4.958145 0.000000 48 H 2.479084 4.305501 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2934998 0.0605471 0.0593955 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7133464034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000005 -0.000009 -0.000346 Rot= 1.000000 -0.000037 -0.000005 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1334 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2905 1152. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990335 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000074564 -0.000002720 0.000152566 2 9 0.000012012 0.000009553 0.000037657 3 9 0.000062978 0.000005228 0.000000754 4 8 -0.000009341 -0.000063642 0.000029378 5 7 0.000125961 -0.000068237 -0.000078568 6 7 -0.000048607 0.000023032 -0.000064909 7 7 0.000084804 -0.000005616 0.000050786 8 7 -0.000142455 0.000045410 0.000046081 9 7 0.000113457 0.000036115 -0.000074111 10 6 0.000003269 0.000145205 -0.000092758 11 6 -0.000012439 -0.000110692 0.000090596 12 6 -0.000070050 -0.000028626 0.000045757 13 6 0.000009681 -0.000056059 0.000190096 14 6 -0.000019695 -0.000002601 0.000013472 15 6 -0.000013543 0.000003510 -0.000166942 16 6 -0.000034683 0.000017051 -0.000149007 17 6 -0.000102662 -0.000008734 -0.000153248 18 6 0.000055626 -0.000010750 0.000045378 19 6 0.000050957 -0.000017545 0.000061854 20 6 0.000108829 0.000049076 -0.000016932 21 6 -0.000135058 0.000101146 -0.000010761 22 6 -0.000040300 -0.000020194 -0.000041280 23 6 -0.000122782 -0.000022407 0.000010036 24 6 -0.000041215 0.000001757 0.000025489 25 6 0.000025213 -0.000071335 0.000054093 26 6 0.000010647 -0.000006964 0.000110494 27 6 0.000034833 -0.000001236 -0.000058998 28 6 0.000124724 0.000007500 0.000080206 29 6 -0.000045466 0.000007119 -0.000121879 30 6 0.000000907 0.000012159 -0.000040568 31 6 -0.000193924 -0.000060276 0.000146333 32 1 0.000015216 0.000052591 -0.000040811 33 1 -0.000015108 -0.000009918 -0.000024305 34 1 0.000056920 0.000031919 -0.000001629 35 1 0.000026756 0.000001921 -0.000036358 36 1 0.000026929 0.000007504 0.000006819 37 1 -0.000010051 0.000020119 0.000003313 38 1 0.000022097 0.000005048 0.000017499 39 1 -0.000018173 0.000009759 0.000010780 40 1 -0.000006003 0.000001468 0.000001682 41 1 -0.000005458 0.000000196 -0.000016247 42 1 0.000058496 -0.000000263 -0.000024999 43 1 -0.000018784 -0.000024361 0.000001757 44 1 0.000007997 -0.000027458 0.000025019 45 1 0.000014628 0.000023595 -0.000053946 46 1 0.000023675 0.000006498 -0.000008329 47 1 -0.000029655 -0.000005748 0.000008027 48 1 -0.000015721 0.000000902 0.000010667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193924 RMS 0.000061482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141304 RMS 0.000033439 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= -1.80D-06 DEPred=-1.83D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-03 DXNew= 5.0454D-01 2.9116D-02 Trust test= 9.80D-01 RLast= 9.71D-03 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00171 0.00392 0.00476 0.00686 0.00851 Eigenvalues --- 0.00991 0.01072 0.01283 0.01503 0.01656 Eigenvalues --- 0.01689 0.01761 0.01771 0.01803 0.01957 Eigenvalues --- 0.02036 0.02044 0.02119 0.02127 0.02139 Eigenvalues --- 0.02162 0.02171 0.02172 0.02188 0.02208 Eigenvalues --- 0.02213 0.02231 0.02241 0.02259 0.02261 Eigenvalues --- 0.02272 0.02334 0.02417 0.02458 0.02519 Eigenvalues --- 0.02694 0.02814 0.03892 0.04930 0.05018 Eigenvalues --- 0.05400 0.05544 0.05660 0.05686 0.05910 Eigenvalues --- 0.06729 0.07415 0.08862 0.09294 0.12757 Eigenvalues --- 0.14953 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16016 0.16029 0.16141 0.16239 0.17019 Eigenvalues --- 0.17386 0.18971 0.19046 0.22007 0.22304 Eigenvalues --- 0.22421 0.22874 0.23307 0.23630 0.24087 Eigenvalues --- 0.24239 0.24441 0.24850 0.24915 0.24997 Eigenvalues --- 0.25009 0.25099 0.25528 0.26134 0.26478 Eigenvalues --- 0.27404 0.27967 0.28801 0.29373 0.29850 Eigenvalues --- 0.30408 0.32231 0.33047 0.33619 0.34316 Eigenvalues --- 0.34392 0.34525 0.34610 0.34926 0.35158 Eigenvalues --- 0.35352 0.35368 0.35402 0.35428 0.35506 Eigenvalues --- 0.35609 0.35668 0.35847 0.35902 0.36496 Eigenvalues --- 0.36806 0.39192 0.41410 0.42003 0.42228 Eigenvalues --- 0.42879 0.43291 0.44638 0.45182 0.45931 Eigenvalues --- 0.46676 0.46738 0.47061 0.47385 0.47493 Eigenvalues --- 0.48021 0.48135 0.48484 0.50101 0.51966 Eigenvalues --- 0.52795 0.53259 0.54964 0.55831 0.59970 Eigenvalues --- 0.62068 0.65195 1.23554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.38318059D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89019 -0.55280 0.40359 -0.47036 -0.22372 RFO-DIIS coefs: -0.15389 0.02991 0.06025 0.01682 Iteration 1 RMS(Cart)= 0.00719052 RMS(Int)= 0.00001876 Iteration 2 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31706 0.00013 -0.00013 0.00011 -0.00002 3.31704 R2 3.23241 -0.00006 0.00054 -0.00045 0.00009 3.23250 R3 2.56417 0.00004 0.00023 -0.00017 0.00006 2.56424 R4 2.54036 -0.00006 -0.00041 0.00026 -0.00015 2.54021 R5 2.66898 -0.00005 -0.00001 0.00006 0.00005 2.66902 R6 1.84065 -0.00000 -0.00001 -0.00001 -0.00003 1.84062 R7 2.57224 -0.00010 0.00019 -0.00030 -0.00010 2.57214 R8 2.73825 -0.00004 -0.00026 0.00011 -0.00015 2.73810 R9 2.54254 0.00013 0.00001 0.00011 0.00012 2.54266 R10 2.45932 0.00002 -0.00029 0.00027 -0.00002 2.45931 R11 2.60377 0.00008 -0.00026 0.00019 -0.00007 2.60370 R12 2.50938 0.00003 0.00007 0.00002 0.00009 2.50947 R13 2.50468 -0.00002 -0.00022 0.00013 -0.00009 2.50459 R14 2.56161 0.00004 -0.00017 0.00013 -0.00004 2.56157 R15 2.20989 0.00014 -0.00017 0.00016 -0.00000 2.20989 R16 2.94438 0.00005 0.00031 -0.00026 0.00005 2.94443 R17 2.92140 0.00003 0.00014 -0.00003 0.00010 2.92150 R18 2.89032 0.00005 -0.00001 0.00009 0.00008 2.89040 R19 2.88164 -0.00001 0.00005 -0.00007 -0.00002 2.88162 R20 2.83747 -0.00001 0.00010 -0.00006 0.00004 2.83751 R21 2.07102 -0.00006 0.00035 -0.00025 0.00010 2.07112 R22 2.06694 -0.00002 0.00005 -0.00008 -0.00003 2.06691 R23 2.06121 -0.00003 0.00006 -0.00009 -0.00004 2.06118 R24 2.63670 -0.00006 -0.00002 -0.00002 -0.00004 2.63666 R25 2.63886 0.00014 -0.00022 0.00025 0.00003 2.63889 R26 2.06155 0.00004 -0.00016 0.00016 0.00001 2.06156 R27 2.06551 -0.00003 0.00003 -0.00008 -0.00006 2.06546 R28 2.06393 -0.00002 0.00001 -0.00004 -0.00003 2.06390 R29 2.61742 -0.00003 -0.00010 0.00001 -0.00009 2.61733 R30 2.62908 -0.00006 0.00005 -0.00006 -0.00001 2.62907 R31 2.04994 -0.00002 0.00006 -0.00006 0.00000 2.04994 R32 2.60165 -0.00001 -0.00003 0.00003 0.00000 2.60165 R33 2.76640 -0.00001 0.00018 -0.00011 0.00007 2.76647 R34 2.62166 0.00003 0.00015 -0.00006 0.00010 2.62176 R35 2.04610 0.00001 0.00002 -0.00001 0.00001 2.04611 R36 2.62006 0.00007 -0.00006 0.00008 0.00001 2.62007 R37 2.04779 0.00002 0.00001 0.00000 0.00002 2.04781 R38 2.04360 -0.00004 0.00017 -0.00018 -0.00000 2.04360 R39 2.04232 -0.00001 0.00004 -0.00005 -0.00002 2.04230 R40 2.65414 0.00007 -0.00021 0.00023 0.00002 2.65416 R41 2.65313 0.00008 0.00005 0.00004 0.00009 2.65322 R42 2.04289 -0.00003 0.00011 -0.00013 -0.00002 2.04288 R43 2.61417 0.00000 -0.00013 0.00009 -0.00005 2.61413 R44 2.05143 -0.00006 0.00020 -0.00022 -0.00002 2.05142 R45 2.61657 -0.00005 -0.00004 -0.00001 -0.00005 2.61652 R46 2.04938 -0.00001 -0.00001 -0.00001 -0.00001 2.04937 R47 2.65475 0.00006 -0.00006 0.00011 0.00005 2.65480 R48 2.04996 -0.00002 0.00012 -0.00011 0.00002 2.04998 R49 2.65242 0.00006 -0.00012 0.00014 0.00002 2.65244 R50 2.05026 -0.00001 0.00013 -0.00010 0.00003 2.05029 R51 2.68997 -0.00011 0.00025 -0.00029 -0.00003 2.68994 A1 1.55814 -0.00002 0.00000 -0.00003 -0.00002 1.55812 A2 1.86413 0.00000 0.00016 -0.00026 -0.00010 1.86402 A3 2.09163 -0.00000 0.00027 -0.00016 0.00011 2.09174 A4 1.91219 -0.00001 -0.00005 0.00007 0.00001 1.91221 A5 2.26732 0.00002 -0.00035 0.00013 -0.00021 2.26710 A6 1.95073 -0.00004 0.00038 -0.00035 0.00003 1.95076 A7 1.78039 -0.00004 0.00041 -0.00049 -0.00008 1.78031 A8 1.78577 -0.00012 0.00088 -0.00095 -0.00007 1.78570 A9 1.86445 -0.00002 0.00079 -0.00069 0.00010 1.86455 A10 1.89856 0.00002 -0.00016 0.00008 -0.00007 1.89848 A11 1.93298 0.00001 -0.00025 0.00032 0.00007 1.93305 A12 1.92302 -0.00002 0.00017 -0.00025 -0.00008 1.92294 A13 1.91575 -0.00001 -0.00063 0.00029 -0.00035 1.91541 A14 1.92806 0.00002 0.00010 0.00021 0.00032 1.92838 A15 1.93811 0.00002 -0.00010 0.00015 0.00006 1.93817 A16 1.95793 0.00001 0.00015 -0.00017 -0.00003 1.95790 A17 1.85005 -0.00002 -0.00026 -0.00001 -0.00027 1.84978 A18 1.93004 -0.00003 0.00004 -0.00016 -0.00012 1.92992 A19 1.90600 0.00001 0.00019 0.00001 0.00020 1.90619 A20 1.87843 0.00002 -0.00003 0.00020 0.00017 1.87860 A21 1.93270 0.00002 -0.00004 -0.00003 -0.00006 1.93264 A22 1.90017 -0.00000 0.00036 -0.00027 0.00009 1.90026 A23 1.87513 -0.00001 -0.00017 0.00019 0.00002 1.87514 A24 1.89862 -0.00002 -0.00013 -0.00006 -0.00018 1.89844 A25 1.95640 0.00001 -0.00004 0.00028 0.00024 1.95664 A26 1.89985 -0.00001 0.00003 -0.00013 -0.00010 1.89975 A27 2.14013 0.00001 -0.00001 -0.00004 -0.00005 2.14008 A28 2.11312 0.00003 -0.00013 0.00017 0.00004 2.11316 A29 2.02987 -0.00003 0.00014 -0.00013 0.00002 2.02989 A30 1.92646 0.00003 -0.00075 0.00062 -0.00014 1.92632 A31 1.93240 -0.00000 0.00004 -0.00004 -0.00000 1.93240 A32 1.92726 -0.00002 0.00022 -0.00024 -0.00002 1.92724 A33 1.89481 -0.00001 0.00025 -0.00013 0.00012 1.89493 A34 1.89189 -0.00000 0.00011 -0.00011 -0.00001 1.89188 A35 1.88994 0.00001 0.00016 -0.00011 0.00006 1.89000 A36 1.98695 -0.00000 -0.00013 0.00014 0.00000 1.98695 A37 2.11184 -0.00002 0.00061 -0.00029 0.00031 2.11215 A38 2.18440 0.00002 -0.00048 0.00016 -0.00032 2.18408 A39 2.07767 -0.00003 -0.00003 -0.00006 -0.00009 2.07758 A40 2.04540 -0.00002 0.00018 -0.00010 0.00008 2.04548 A41 2.16005 0.00005 -0.00015 0.00016 0.00001 2.16006 A42 2.13359 0.00000 -0.00005 0.00004 -0.00001 2.13357 A43 2.05739 0.00001 -0.00054 0.00041 -0.00013 2.05726 A44 2.09218 -0.00001 0.00060 -0.00045 0.00015 2.09233 A45 2.00125 0.00001 -0.00009 0.00009 -0.00000 2.00125 A46 2.08192 0.00003 -0.00007 0.00011 0.00004 2.08195 A47 2.20001 -0.00004 0.00016 -0.00020 -0.00004 2.19998 A48 2.04552 -0.00001 0.00014 -0.00012 0.00002 2.04554 A49 2.11274 0.00001 0.00011 -0.00003 0.00008 2.11282 A50 2.12493 0.00000 -0.00025 0.00016 -0.00010 2.12483 A51 2.06613 -0.00000 0.00008 -0.00007 0.00001 2.06614 A52 2.12206 0.00000 0.00012 -0.00010 0.00002 2.12208 A53 2.09500 -0.00000 -0.00020 0.00017 -0.00003 2.09496 A54 1.93106 0.00006 -0.00045 0.00049 0.00004 1.93110 A55 2.13704 -0.00008 0.00006 -0.00030 -0.00024 2.13680 A56 2.21503 0.00001 0.00040 -0.00019 0.00021 2.21525 A57 1.92768 0.00005 -0.00017 0.00015 -0.00001 1.92766 A58 2.10450 -0.00004 0.00025 -0.00032 -0.00007 2.10443 A59 2.25097 -0.00000 -0.00009 0.00018 0.00008 2.25105 A60 2.06794 0.00002 -0.00003 0.00001 -0.00002 2.06792 A61 2.08403 -0.00001 0.00020 -0.00014 0.00006 2.08409 A62 2.13122 -0.00001 -0.00017 0.00013 -0.00004 2.13117 A63 2.12132 -0.00003 -0.00003 -0.00003 -0.00006 2.12126 A64 2.09217 0.00001 0.00001 0.00002 0.00003 2.09220 A65 2.06969 0.00002 0.00002 0.00001 0.00003 2.06972 A66 2.01512 0.00011 -0.00080 0.00089 0.00010 2.01522 A67 2.11563 -0.00006 0.00039 -0.00047 -0.00007 2.11556 A68 2.15240 -0.00005 0.00040 -0.00043 -0.00002 2.15238 A69 2.11168 -0.00001 0.00002 -0.00002 0.00000 2.11169 A70 2.09748 0.00002 -0.00013 0.00017 0.00004 2.09752 A71 2.07402 -0.00001 0.00011 -0.00016 -0.00005 2.07398 A72 2.11123 0.00001 -0.00024 0.00019 -0.00006 2.11117 A73 2.07337 0.00002 -0.00018 0.00022 0.00004 2.07341 A74 2.09858 -0.00003 0.00043 -0.00041 0.00002 2.09860 A75 2.09277 -0.00005 0.00020 -0.00022 -0.00002 2.09275 A76 2.09997 0.00000 0.00011 -0.00012 -0.00001 2.09996 A77 2.09044 0.00005 -0.00030 0.00034 0.00004 2.09048 A78 2.09292 -0.00005 0.00037 -0.00034 0.00003 2.09295 A79 2.10059 0.00001 -0.00002 0.00000 -0.00002 2.10057 A80 2.08968 0.00004 -0.00035 0.00034 -0.00001 2.08967 A81 2.08807 0.00008 -0.00036 0.00038 0.00001 2.08809 A82 2.09727 -0.00006 0.00008 -0.00012 -0.00004 2.09723 A83 2.09784 -0.00003 0.00029 -0.00026 0.00003 2.09787 A84 3.14161 0.00005 0.00316 -0.00161 0.00156 3.14317 A85 3.14212 -0.00001 -0.00006 -0.00021 -0.00027 3.14185 D1 0.00776 -0.00000 0.00003 -0.00010 -0.00007 0.00769 D2 -3.13044 -0.00000 0.00032 -0.00022 0.00011 -3.13034 D3 -0.00681 0.00000 0.00016 0.00011 0.00027 -0.00654 D4 -3.14029 0.00001 0.00136 -0.00022 0.00114 -3.13914 D5 -2.88225 0.00002 -0.00265 0.00081 -0.00184 -2.88409 D6 -0.80681 -0.00001 -0.00209 0.00018 -0.00192 -0.80872 D7 1.31533 0.00004 -0.00222 0.00070 -0.00152 1.31381 D8 3.00716 -0.00001 -0.00061 -0.00005 -0.00066 3.00650 D9 0.01567 -0.00002 0.00023 -0.00033 -0.00010 0.01557 D10 -1.03205 -0.00001 -0.00066 -0.00052 -0.00118 -1.03323 D11 1.05458 -0.00002 -0.00061 -0.00078 -0.00139 1.05319 D12 3.10937 -0.00004 -0.00048 -0.00097 -0.00145 3.10793 D13 1.92480 -0.00001 -0.00166 -0.00018 -0.00184 1.92296 D14 -2.27176 -0.00001 -0.00161 -0.00044 -0.00205 -2.27381 D15 -0.21697 -0.00003 -0.00148 -0.00063 -0.00211 -0.21907 D16 -0.02240 0.00002 -0.00021 0.00041 0.00019 -0.02221 D17 3.12916 0.00001 -0.00177 0.00094 -0.00083 3.12833 D18 -2.99408 0.00001 0.00067 0.00011 0.00079 -2.99329 D19 0.15748 0.00001 -0.00088 0.00065 -0.00023 0.15725 D20 -0.00632 -0.00000 -0.00021 0.00005 -0.00016 -0.00648 D21 3.13172 -0.00000 -0.00051 0.00017 -0.00034 3.13138 D22 0.00090 0.00000 0.00034 0.00004 0.00038 0.00128 D23 3.13970 0.00001 -0.00048 0.00039 -0.00009 3.13961 D24 -0.00449 0.00001 -0.00018 0.00016 -0.00002 -0.00452 D25 3.12865 0.00001 -0.00031 0.00029 -0.00002 3.12863 D26 0.01808 -0.00001 0.00010 -0.00030 -0.00019 0.01789 D27 -3.13403 -0.00001 0.00174 -0.00086 0.00088 -3.13315 D28 -0.00828 0.00000 0.00005 0.00008 0.00013 -0.00815 D29 -3.14123 0.00000 0.00018 -0.00005 0.00013 -3.14109 D30 -0.95208 0.00001 -0.00034 -0.00003 -0.00037 -0.95245 D31 1.21755 -0.00001 -0.00025 -0.00025 -0.00050 1.21704 D32 -3.02012 -0.00000 -0.00037 -0.00011 -0.00048 -3.02060 D33 -3.01156 0.00001 -0.00070 0.00040 -0.00030 -3.01185 D34 -0.84193 -0.00002 -0.00061 0.00018 -0.00043 -0.84236 D35 1.20359 -0.00001 -0.00073 0.00032 -0.00040 1.20318 D36 1.14462 0.00001 -0.00053 0.00011 -0.00041 1.14420 D37 -2.96894 -0.00001 -0.00044 -0.00011 -0.00055 -2.96949 D38 -0.92343 -0.00000 -0.00055 0.00003 -0.00052 -0.92395 D39 1.27986 0.00002 0.00129 0.00019 0.00148 1.28134 D40 -0.80769 0.00002 0.00095 0.00057 0.00152 -0.80617 D41 -2.90953 0.00004 0.00102 0.00059 0.00161 -2.90792 D42 -2.96498 0.00000 0.00225 -0.00074 0.00151 -2.96346 D43 1.23066 0.00000 0.00190 -0.00035 0.00155 1.23221 D44 -0.87118 0.00001 0.00198 -0.00033 0.00165 -0.86954 D45 -0.84527 -0.00002 0.00163 -0.00040 0.00123 -0.84404 D46 -2.93283 -0.00002 0.00129 -0.00002 0.00127 -2.93155 D47 1.24852 -0.00000 0.00137 0.00000 0.00137 1.24989 D48 -3.05615 -0.00002 0.00190 -0.00049 0.00141 -3.05474 D49 0.07367 -0.00001 0.00237 -0.00026 0.00210 0.07577 D50 1.17254 0.00000 0.00148 -0.00002 0.00146 1.17400 D51 -1.98082 0.00001 0.00194 0.00021 0.00215 -1.97867 D52 -0.95146 0.00003 0.00161 -0.00003 0.00158 -0.94987 D53 2.17836 0.00004 0.00207 0.00020 0.00227 2.18064 D54 1.11528 0.00001 -0.00067 0.00003 -0.00065 1.11464 D55 -0.98329 0.00000 -0.00051 -0.00018 -0.00070 -0.98399 D56 -3.07630 0.00001 -0.00088 0.00013 -0.00075 -3.07705 D57 -1.07007 0.00001 -0.00082 0.00026 -0.00056 -1.07064 D58 3.11454 0.00000 -0.00066 0.00005 -0.00062 3.11392 D59 1.02153 0.00001 -0.00103 0.00036 -0.00067 1.02086 D60 -3.13394 -0.00000 -0.00093 0.00010 -0.00082 -3.13476 D61 1.05066 -0.00001 -0.00076 -0.00011 -0.00087 1.04979 D62 -1.04234 -0.00000 -0.00114 0.00021 -0.00093 -1.04327 D63 1.77713 -0.00000 -0.00385 0.00090 -0.00294 1.77419 D64 -1.36067 -0.00000 -0.00352 0.00077 -0.00275 -1.36342 D65 -2.33196 0.00001 -0.00383 0.00086 -0.00298 -2.33493 D66 0.81343 0.00001 -0.00351 0.00072 -0.00278 0.81064 D67 -0.25134 0.00001 -0.00360 0.00089 -0.00270 -0.25405 D68 2.89404 0.00001 -0.00327 0.00076 -0.00251 2.89153 D69 -0.00182 0.00002 0.00005 0.00050 0.00056 -0.00127 D70 3.12696 0.00001 0.00002 0.00042 0.00043 3.12739 D71 -3.13217 0.00001 -0.00039 0.00028 -0.00010 -3.13227 D72 -0.00339 0.00001 -0.00042 0.00020 -0.00023 -0.00362 D73 -3.12973 -0.00001 -0.00038 -0.00013 -0.00051 -3.13024 D74 0.01812 -0.00001 -0.00047 -0.00014 -0.00061 0.01750 D75 0.00080 -0.00000 0.00005 0.00008 0.00014 0.00094 D76 -3.13453 -0.00000 -0.00004 0.00007 0.00003 -3.13450 D77 3.13274 -0.00001 0.00037 -0.00031 0.00006 3.13281 D78 -0.00691 -0.00000 0.00025 -0.00023 0.00002 -0.00689 D79 0.00374 -0.00000 0.00041 -0.00022 0.00019 0.00393 D80 -3.13590 0.00000 0.00028 -0.00014 0.00014 -3.13577 D81 0.00121 -0.00000 0.00031 -0.00032 -0.00001 0.00119 D82 -3.14055 0.00000 -0.00020 0.00019 -0.00001 -3.14056 D83 3.13642 -0.00000 0.00040 -0.00031 0.00009 3.13651 D84 -0.00534 0.00001 -0.00011 0.00021 0.00009 -0.00524 D85 0.00495 -0.00000 -0.00031 -0.00011 -0.00042 0.00452 D86 3.13755 -0.00001 -0.00164 0.00025 -0.00139 3.13616 D87 -3.13363 -0.00001 0.00057 -0.00049 0.00009 -3.13355 D88 -0.00103 -0.00001 -0.00076 -0.00012 -0.00088 -0.00191 D89 -3.11865 -0.00003 -0.00786 -0.00112 -0.00898 -3.12762 D90 0.02247 -0.00003 -0.00778 -0.00115 -0.00893 0.01353 D91 0.01981 -0.00003 -0.00878 -0.00073 -0.00951 0.01030 D92 -3.12226 -0.00003 -0.00870 -0.00076 -0.00946 -3.13173 D93 3.14148 -0.00001 0.00024 -0.00031 -0.00007 3.14141 D94 -0.00151 -0.00000 -0.00001 -0.00004 -0.00005 -0.00156 D95 -0.00207 -0.00001 0.00036 -0.00038 -0.00002 -0.00209 D96 3.13813 -0.00001 0.00011 -0.00011 -0.00000 3.13813 D97 3.13934 0.00001 -0.00058 0.00057 -0.00002 3.13932 D98 -0.00085 0.00001 -0.00033 0.00030 -0.00003 -0.00088 D99 -0.00209 0.00000 -0.00008 0.00007 -0.00002 -0.00211 D100 3.14091 -0.00000 0.00017 -0.00021 -0.00003 3.14087 D101 3.14137 -0.00000 -0.00045 -0.00002 -0.00047 3.14090 D102 0.00183 -0.00001 -0.00102 -0.00022 -0.00124 0.00059 D103 0.00025 -0.00000 -0.00052 0.00001 -0.00051 -0.00026 D104 -3.13929 -0.00001 -0.00109 -0.00019 -0.00128 -3.14057 D105 -3.14089 0.00000 0.00037 0.00004 0.00041 -3.14048 D106 0.00108 0.00000 0.00038 -0.00008 0.00031 0.00139 D107 0.00024 0.00000 0.00044 0.00001 0.00045 0.00069 D108 -3.14098 0.00000 0.00046 -0.00011 0.00035 -3.14063 D109 -0.00057 0.00000 0.00024 -0.00003 0.00021 -0.00035 D110 -3.14092 -0.00000 -0.00004 -0.00009 -0.00013 -3.14105 D111 3.13900 0.00001 0.00080 0.00017 0.00097 3.13997 D112 -0.00135 0.00000 0.00052 0.00011 0.00063 -0.00073 D113 -0.00040 -0.00000 -0.00009 -0.00002 -0.00010 -0.00050 D114 3.14130 -0.00000 -0.00019 0.00001 -0.00018 3.14112 D115 3.14081 0.00000 -0.00010 0.00011 0.00001 3.14082 D116 -0.00067 0.00000 -0.00020 0.00013 -0.00007 -0.00075 D117 0.00040 0.00000 0.00012 0.00002 0.00015 0.00055 D118 -3.14062 0.00000 -0.00007 0.00004 -0.00003 -3.14065 D119 3.14076 0.00000 0.00041 0.00008 0.00049 3.14125 D120 -0.00026 0.00000 0.00022 0.00010 0.00031 0.00005 D121 0.00008 -0.00000 -0.00020 -0.00000 -0.00020 -0.00012 D122 3.14110 -0.00000 -0.00001 -0.00002 -0.00002 3.14107 D123 3.14156 -0.00000 -0.00010 -0.00003 -0.00012 3.14144 D124 -0.00061 -0.00000 0.00009 -0.00004 0.00005 -0.00055 Item Value Threshold Converged? Maximum Force 0.000141 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.048024 0.000006 NO RMS Displacement 0.007191 0.000004 NO Predicted change in Energy=-1.054746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762087 -1.437505 2.595090 2 9 0 -3.563115 -1.048284 1.717947 3 9 0 -6.944460 -1.000396 -1.528019 4 8 0 -0.807219 0.401632 -1.191949 5 7 0 -2.264133 1.998072 0.866329 6 7 0 1.602650 -1.021890 0.198769 7 7 0 -2.041560 2.789735 -0.218279 8 7 0 -3.945764 3.410960 0.847944 9 7 0 8.796672 0.574993 -1.742022 10 6 0 -1.524249 -0.143513 -0.104051 11 6 0 -0.840486 -1.497008 0.254098 12 6 0 -1.433018 0.832705 1.091260 13 6 0 -2.985177 -0.387655 -0.485567 14 6 0 -0.756203 -2.407769 -0.966021 15 6 0 0.518578 -1.302106 0.862042 16 6 0 -3.939258 -0.826120 0.433254 17 6 0 -3.436641 -0.166086 -1.788307 18 6 0 2.691894 -0.889908 1.032147 19 6 0 -5.270933 -1.039124 0.117683 20 6 0 -4.762447 -0.367457 -2.158768 21 6 0 -3.405197 2.374203 1.472066 22 6 0 2.419145 -1.078659 2.368327 23 6 0 -5.657826 -0.801687 -1.193327 24 6 0 4.000687 -0.576591 0.455910 25 6 0 -3.079407 3.617009 -0.174024 26 6 0 5.145441 -0.447911 1.259443 27 6 0 4.129753 -0.398390 -0.930762 28 6 0 6.376860 -0.152347 0.702786 29 6 0 5.356926 -0.102786 -1.499784 30 6 0 6.493733 0.023023 -0.686176 31 6 0 7.758415 0.326156 -1.264889 32 1 0 -1.478739 -1.966515 1.011319 33 1 0 -0.394008 1.155415 1.203658 34 1 0 -1.761683 0.371872 2.023622 35 1 0 -0.118625 -1.960871 -1.730156 36 1 0 -1.748180 -2.573828 -1.393851 37 1 0 -0.335471 -3.377038 -0.689743 38 1 0 -1.072191 1.336154 -1.263808 39 1 0 -2.714479 0.168863 -2.525221 40 1 0 -5.975859 -1.375152 0.867698 41 1 0 -5.101076 -0.193052 -3.173275 42 1 0 -3.786588 1.874561 2.352053 43 1 0 3.092656 -1.034862 3.212403 44 1 0 -3.202731 4.400836 -0.908232 45 1 0 5.075384 -0.581343 2.334495 46 1 0 3.247882 -0.496075 -1.554348 47 1 0 7.254076 -0.055934 1.333652 48 1 0 5.445482 0.032494 -2.572637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430378 0.000000 3 F 8.751112 4.687439 0.000000 4 O 4.492973 4.262009 6.304313 0.000000 5 N 4.893854 3.419488 6.052205 2.984582 0.000000 6 N 2.573254 5.384582 8.719825 3.125376 4.951547 7 N 5.800434 4.560097 6.333951 2.859138 1.361118 8 N 6.980257 4.559406 5.839301 4.802883 2.196468 9 N 9.349612 12.937185 15.821216 9.621193 11.452949 10 C 3.766577 2.880150 5.669270 1.412387 2.464844 11 C 2.837609 3.123606 6.378171 2.386837 3.823242 12 C 3.497691 2.910012 6.371568 2.406345 1.448940 13 C 4.963327 2.371902 4.139817 2.421869 2.835352 14 C 3.991006 4.114686 6.371112 2.818932 5.004278 15 C 1.755302 4.178184 7.842216 2.979822 4.316790 16 C 5.210563 1.356936 3.592799 3.736085 3.312048 17 C 6.201611 3.617746 3.615055 2.755323 3.620145 18 C 2.542991 6.294485 9.971258 4.342634 5.738478 19 C 6.534032 2.340420 2.347452 4.869872 4.338880 20 C 7.366453 4.114710 2.357889 4.143677 4.581322 21 C 5.758173 3.434941 5.737144 4.211592 1.345518 22 C 1.710565 6.017587 10.142225 5.027549 5.801324 23 C 7.481420 3.595015 1.344222 4.997636 4.857776 24 C 3.975649 7.682859 11.131569 5.175743 6.785669 25 C 6.926266 5.057518 6.171902 4.066652 2.089966 26 C 4.687967 8.741260 12.419375 6.493474 7.812756 27 C 4.985235 8.162000 11.106635 5.008188 7.060761 28 C 6.062848 10.031768 13.533413 7.450363 8.906055 29 C 6.297779 9.529685 12.334124 6.192405 8.251827 30 C 6.763994 10.395562 13.503375 7.328237 9.111055 31 C 8.182820 11.788276 14.764943 8.566277 10.382142 32 H 2.794545 2.384763 6.103748 3.303551 4.044233 33 H 3.161625 3.894101 7.417412 2.545165 2.078757 34 H 3.157504 2.314182 6.431054 3.354368 2.058230 35 H 4.444920 4.958502 6.896042 2.518977 5.197900 36 H 4.848125 3.912104 5.430931 3.127224 5.126099 37 H 3.969452 4.651640 7.073180 3.840977 5.918860 38 H 5.094001 4.558631 6.325569 0.974015 2.529100 39 H 6.394099 4.495120 4.500481 2.338682 3.879617 40 H 6.956125 2.578972 2.611147 5.840714 5.015531 41 H 8.318616 5.198153 2.599373 4.766184 5.400710 42 H 5.631988 2.999175 5.769965 4.858612 2.130845 43 H 2.444330 6.821501 11.100293 6.055647 6.587712 44 H 7.879039 6.059670 6.599847 4.670397 3.131023 45 H 4.405162 8.673052 12.632153 6.928713 7.916906 46 H 4.927809 7.576446 10.204846 4.169059 6.516346 47 H 6.756174 10.869410 14.514806 8.460053 9.748520 48 H 7.127446 10.036534 12.476729 6.413956 8.667649 6 7 8 9 10 6 N 0.000000 7 N 5.289866 0.000000 8 N 7.131373 2.269084 0.000000 9 N 7.620411 11.166653 13.308655 0.000000 10 C 3.262015 2.980705 4.405032 10.474760 0.000000 11 C 2.489520 4.476816 5.838111 10.057460 1.558124 12 C 3.667607 2.432114 3.608391 10.617931 1.545993 13 C 4.681743 3.325306 4.138895 11.887696 1.529533 14 C 2.973480 5.406043 6.879053 10.037752 2.541602 15 C 1.301408 4.946166 6.491805 8.878710 2.539452 16 C 5.550320 4.135233 4.257329 12.996109 2.566499 17 C 5.484097 3.626033 4.472615 12.255826 2.548425 18 C 1.377821 6.124453 7.911377 6.863692 4.429888 19 C 6.874082 5.020147 4.700277 14.281504 3.858617 20 C 6.819143 4.597453 4.897317 13.598220 3.841606 21 C 6.183305 2.211207 1.325370 12.745710 3.515822 22 C 2.318808 6.446153 7.936013 7.765461 4.747368 23 C 7.396007 5.189066 4.984409 14.530272 4.325063 24 C 2.452549 6.949491 8.899456 5.399864 5.570101 25 C 6.601516 1.327956 1.355525 12.359357 4.070005 26 C 3.742439 8.019912 9.884848 4.835971 6.814435 27 C 2.837401 6.982613 9.104335 4.835881 5.719803 28 C 4.878855 8.965155 10.921300 3.515906 7.942203 29 C 4.221899 8.046523 10.217547 3.514244 7.021417 30 C 5.079141 8.984702 11.082181 2.592876 8.040811 31 C 6.469388 10.158944 12.286899 1.169424 9.366749 32 H 3.323779 4.944754 5.918626 10.937285 2.137629 33 H 3.120433 2.721642 4.222438 9.668635 2.162119 34 H 4.073254 3.309155 3.922816 11.211609 2.202042 35 H 2.750495 5.343379 7.081677 9.268941 2.814744 36 H 4.021568 5.498713 6.758158 11.010458 2.760463 37 H 3.176867 6.415770 7.840638 10.006092 3.494554 38 H 3.854124 2.036101 4.125741 9.909717 1.933600 39 H 5.241718 3.555808 4.837923 11.544909 2.715933 40 H 7.616170 5.831323 5.198898 15.127503 4.719964 41 H 7.549675 5.195156 5.522123 13.992347 4.713415 42 H 6.486135 3.238715 2.155969 13.296193 3.901698 43 H 3.361886 7.263422 8.654210 7.724879 5.754058 44 H 7.329604 2.102380 2.148512 12.622121 4.910714 45 H 4.100645 8.278388 9.976443 5.639422 7.049351 46 H 2.461035 6.368660 8.531381 5.654332 5.000090 47 H 5.844626 9.844551 11.734210 3.498206 8.895709 48 H 4.853841 8.318724 10.550350 3.494954 7.396083 11 12 13 14 15 11 C 0.000000 12 C 2.545486 0.000000 13 C 2.525364 2.526828 0.000000 14 C 1.524887 3.897584 3.046312 0.000000 15 C 1.501545 2.901498 3.863750 2.487845 0.000000 16 C 3.175622 3.076672 1.395261 3.819872 4.503634 17 C 3.561290 3.647464 1.396440 3.589713 4.894757 18 C 3.667648 4.470547 5.897868 4.264499 2.218591 19 C 4.456133 4.379633 2.452142 4.840494 5.843086 20 C 4.741263 4.805015 2.441044 4.651398 6.155329 21 C 4.800777 2.531940 3.411247 5.985708 5.411413 22 C 3.907707 4.485908 6.150519 4.792415 2.435360 23 C 5.077919 5.073418 2.795604 5.163048 6.528623 24 C 4.932023 5.649330 7.051550 5.291796 3.579999 25 C 5.599037 3.473310 4.017869 6.505573 6.181959 26 C 6.159760 6.704057 8.315986 6.604781 4.721804 27 C 5.226293 6.045543 7.128853 5.283126 4.131760 28 C 7.355238 7.881335 9.440089 7.665014 5.972167 29 C 6.589983 7.327483 8.408357 6.555014 5.515996 30 C 7.548867 8.163838 9.489923 7.651709 6.313116 31 C 8.920334 9.502130 10.795445 8.947760 7.719477 32 H 1.095987 2.800735 2.646285 2.150962 2.110212 33 H 2.852429 1.093763 3.456689 4.187478 2.643657 34 H 2.733593 1.090727 2.893069 4.204207 3.057950 35 H 2.161831 4.182354 3.498732 1.090929 2.749452 36 H 2.167760 4.228424 2.671046 1.092992 3.441587 37 H 2.163421 4.700906 3.999879 1.092166 2.728145 38 H 3.222504 2.435160 2.690110 3.769016 3.743020 39 H 3.743205 3.893811 2.131474 3.592350 4.908152 40 H 5.173336 5.055889 3.427923 5.627932 6.494850 41 H 5.621371 5.717787 3.426175 5.353023 7.006732 42 H 4.944533 2.866069 3.716446 6.207350 5.553900 43 H 4.943153 5.335615 7.143802 5.844469 3.495926 44 H 6.458774 4.456614 4.812029 7.235049 7.036019 45 H 6.337509 6.775283 8.541832 6.945261 4.842737 46 H 4.581168 5.538567 6.324956 4.475870 3.733327 47 H 8.292410 8.735791 10.404897 8.659342 6.866025 48 H 7.059972 7.834427 8.695308 6.855436 6.152443 16 17 18 19 20 16 C 0.000000 17 C 2.371413 0.000000 18 C 6.658447 6.785117 0.000000 19 C 1.385032 2.785610 8.016552 0.000000 20 C 2.758004 1.391242 8.125397 2.427328 0.000000 21 C 3.406820 4.133291 6.929824 4.118996 4.747819 22 C 6.651133 7.238827 1.376733 8.012755 8.519134 23 C 2.366397 2.385719 8.641663 1.387375 1.386483 24 C 7.943897 7.779387 1.463952 9.289309 9.147283 25 C 4.566128 4.128600 7.421257 5.154363 4.758971 26 C 9.130026 9.111549 2.503381 10.495426 10.481263 27 C 8.194659 7.618376 2.482347 9.480647 8.976646 28 C 10.341611 10.124748 3.772460 11.696144 11.502996 29 C 9.522546 8.798526 3.759340 10.790937 10.144260 30 C 10.527178 9.993137 4.270839 11.839836 11.358811 31 C 11.876321 11.218090 5.694281 13.173436 12.571877 32 H 2.772871 3.861713 4.307399 4.004919 4.836236 33 H 4.133860 4.467195 3.706150 5.457081 5.719117 34 H 2.950642 4.198296 4.733863 4.235369 5.200344 35 H 4.534891 3.772779 4.083662 5.550711 4.928261 36 H 3.345686 2.967105 5.332477 4.129144 3.813000 37 H 4.555830 4.597206 4.279680 5.520557 5.551011 38 H 3.971841 2.849991 4.939139 5.017957 4.161878 39 H 3.353006 1.084782 6.557799 3.870353 2.148511 40 H 2.153583 3.868311 8.682882 1.082755 3.412816 41 H 3.841568 2.165458 8.882655 3.402219 1.083656 42 H 3.316440 4.629178 7.166252 3.960461 5.130931 43 H 7.564064 8.270042 2.221517 8.917787 9.539263 44 H 5.446386 4.656825 8.154977 5.909579 5.170413 45 H 9.216203 9.467021 2.733560 10.591038 10.817489 46 H 7.464213 6.696751 2.674731 8.698322 8.034130 47 H 11.255871 11.137782 4.647572 12.622245 12.517622 48 H 9.891711 8.918896 4.628990 11.100798 10.224140 21 22 23 24 25 21 C 0.000000 22 C 6.829970 0.000000 23 C 4.718574 8.831735 0.000000 24 C 8.036596 2.531933 9.800893 0.000000 25 C 2.088137 7.664653 5.216522 8.252928 0.000000 26 C 9.006827 3.010009 11.083853 1.404523 9.285823 27 C 8.380712 3.777954 9.799402 1.404021 8.286620 28 C 10.132319 4.392675 12.200432 2.426341 10.217525 29 C 9.578213 4.954309 11.041157 2.426648 9.314839 30 C 10.400715 5.210179 12.190067 2.806988 10.238361 31 C 11.675258 6.609204 13.463754 4.230441 11.378844 32 H 4.771306 4.221759 4.866421 5.680182 5.928146 33 H 3.259562 3.776423 6.106026 4.782500 3.894716 34 H 2.648525 4.438714 5.187093 6.046669 4.134846 35 H 6.312578 4.900626 5.684596 4.864550 6.503885 36 H 5.953335 5.810001 4.297211 6.360821 6.448767 37 H 6.868290 4.714048 5.934095 5.287465 7.530726 38 H 3.742388 5.586873 5.059978 5.687716 3.227824 39 H 4.617242 7.201195 3.373307 7.384869 4.189393 40 H 4.585982 8.533222 2.162829 10.016922 5.864835 41 H 5.571893 9.383356 2.144901 9.806129 5.253496 42 H 1.081425 6.872619 4.820119 8.381238 3.149174 43 H 7.541392 1.080741 9.799784 2.938160 8.438136 44 H 3.132738 8.506832 5.759775 8.861427 1.081044 45 H 9.022155 2.702605 11.300260 2.164273 9.508913 46 H 7.852461 4.051369 8.918261 2.148100 7.671854 47 H 10.933655 5.049067 13.177973 3.409700 11.069980 48 H 10.008883 5.899704 11.219705 3.410354 9.553837 26 27 28 29 30 26 C 0.000000 27 C 2.414761 0.000000 28 C 1.383336 2.788998 0.000000 29 C 2.788758 1.384602 2.427764 0.000000 30 C 2.413526 2.413672 1.404859 1.403608 0.000000 31 C 3.714710 3.715346 2.451409 2.450779 1.423453 32 H 6.800549 6.138882 8.068261 7.517010 8.390475 33 H 5.767084 5.237793 6.914172 6.478033 7.231512 34 H 6.997454 6.635564 8.261676 7.957028 8.695781 35 H 6.239963 4.596639 7.168075 5.786814 6.982049 36 H 7.686449 6.284670 8.733598 7.523284 8.670270 37 H 6.513026 5.372957 7.575828 6.616667 7.628792 38 H 6.943243 5.493613 7.846750 6.592403 7.700726 39 H 8.745423 7.050360 9.652753 8.140816 9.391194 40 H 11.166760 10.310767 12.414190 11.647141 12.643581 41 H 11.167141 9.501538 12.114806 10.591437 11.860521 42 H 9.293482 8.866321 10.494004 10.116838 10.878605 43 H 2.893526 4.318158 4.226465 5.310405 5.280660 44 H 9.894500 8.763470 10.728253 9.690215 10.641240 45 H 1.085564 3.404349 2.130810 3.874271 3.391375 46 H 3.394181 1.084480 3.873410 2.146094 3.399814 47 H 2.146042 3.873789 1.084802 3.410240 2.159644 48 H 3.873713 2.147686 3.410283 1.084968 2.158160 31 32 33 34 35 31 C 0.000000 32 H 9.785831 0.000000 33 H 8.558236 3.310601 0.000000 34 H 10.072173 2.563761 1.776743 0.000000 35 H 8.215518 3.060331 4.288861 4.715101 0.000000 36 H 9.939914 2.495250 4.742160 4.511812 1.773208 37 H 8.919386 2.488021 4.912384 4.842598 1.770596 38 H 8.888178 4.031018 2.565343 3.494629 3.463689 39 H 10.549630 4.312077 4.501378 4.651990 3.450558 40 H 14.002595 4.538108 6.137890 4.706117 6.434213 41 H 13.010689 5.811826 6.567525 6.203098 5.480200 42 H 12.197005 4.677350 3.653161 2.542869 6.695440 43 H 6.608164 5.158527 4.581397 5.191985 5.966465 44 H 11.699442 6.870224 4.783488 5.186997 7.117484 45 H 4.580150 6.828325 5.848878 6.910191 6.738116 46 H 4.593991 5.575463 4.857713 6.216988 3.675583 47 H 2.674466 8.945181 7.744511 9.052236 8.208071 48 H 2.673220 8.048951 7.044217 8.554764 5.970139 36 37 38 39 40 36 H 0.000000 37 H 1.771062 0.000000 38 H 3.970117 4.804840 0.000000 39 H 3.120270 4.647803 2.377150 0.000000 40 H 4.942134 6.184427 5.995036 4.953028 0.000000 41 H 4.480665 6.246334 4.713433 2.499360 4.300240 42 H 6.162391 6.981549 4.553272 5.276991 4.190089 43 H 6.857090 5.697771 6.557754 8.251794 9.372908 44 H 7.141252 8.292420 3.749388 4.556604 6.648774 45 H 8.026929 6.799947 7.376805 9.212036 11.176385 46 H 5.413267 4.678452 4.701543 6.077375 9.576872 47 H 9.737539 8.527900 8.832408 10.691750 13.303707 48 H 7.741526 6.970625 6.774409 8.161237 12.011011 41 42 43 44 45 41 H 0.000000 42 H 6.044183 0.000000 43 H 10.422225 7.518573 0.000000 44 H 5.462411 4.165623 9.282152 0.000000 45 H 11.577851 9.195995 2.215313 10.191397 0.000000 46 H 8.509868 8.388305 4.799615 8.124507 4.297689 47 H 13.152223 11.254342 4.669627 11.585925 2.454473 48 H 10.566055 10.624354 6.335750 9.830780 4.959205 46 47 48 46 H 0.000000 47 H 4.958211 0.000000 48 H 2.479060 4.305570 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936329 0.0605039 0.0593995 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7112334142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000103 -0.000007 0.000091 Rot= 1.000000 -0.000082 -0.000013 0.000055 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2837 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2411 908. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990449 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000098461 -0.000029242 0.000146306 2 9 -0.000007509 0.000011134 0.000028924 3 9 0.000017569 0.000000952 -0.000015453 4 8 -0.000056008 -0.000039902 0.000032682 5 7 0.000092922 -0.000025483 -0.000022337 6 7 -0.000038488 0.000023658 -0.000073218 7 7 0.000053728 -0.000006478 0.000018550 8 7 -0.000128386 0.000068213 0.000055133 9 7 0.000146999 0.000024850 -0.000020150 10 6 -0.000024967 0.000114290 -0.000070219 11 6 -0.000009180 -0.000101931 0.000115055 12 6 -0.000061423 -0.000040539 0.000013613 13 6 0.000038225 -0.000042801 0.000175068 14 6 -0.000012640 0.000013204 0.000033286 15 6 -0.000030221 0.000008649 -0.000186900 16 6 -0.000006521 0.000020267 -0.000131234 17 6 -0.000080258 0.000006952 -0.000122647 18 6 0.000095532 -0.000012899 0.000050995 19 6 0.000000595 -0.000021611 0.000029875 20 6 0.000096747 0.000050987 -0.000027348 21 6 -0.000124352 0.000006605 -0.000025905 22 6 -0.000072450 -0.000003035 -0.000040185 23 6 -0.000053010 -0.000023035 0.000057978 24 6 -0.000057524 -0.000004979 0.000016082 25 6 0.000062845 -0.000062829 0.000012940 26 6 -0.000007105 -0.000010646 0.000107030 27 6 0.000028706 -0.000001765 0.000003869 28 6 0.000123351 0.000010899 0.000051942 29 6 -0.000016650 0.000013014 -0.000153655 30 6 0.000030671 -0.000001842 0.000051812 31 6 -0.000248497 -0.000033523 0.000016347 32 1 0.000038583 0.000048625 -0.000051862 33 1 -0.000013795 0.000000738 -0.000026262 34 1 0.000054498 0.000024277 -0.000003346 35 1 0.000022046 -0.000006700 -0.000039486 36 1 0.000019360 0.000005291 -0.000002827 37 1 -0.000008572 0.000011314 0.000003163 38 1 0.000041276 -0.000000438 0.000029516 39 1 -0.000025630 0.000007762 -0.000003756 40 1 0.000001410 0.000001881 0.000002551 41 1 -0.000000715 0.000000428 -0.000011195 42 1 0.000055461 0.000015214 -0.000008941 43 1 -0.000020939 -0.000019390 0.000002646 44 1 0.000006030 -0.000019967 0.000020467 45 1 0.000010499 0.000018988 -0.000048291 46 1 0.000016327 0.000006053 -0.000014214 47 1 -0.000033545 -0.000006093 0.000002881 48 1 -0.000013457 0.000000884 0.000020721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248497 RMS 0.000057796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144135 RMS 0.000030986 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= -1.13D-06 DEPred=-1.05D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5664D-02 Trust test= 1.07D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00390 0.00473 0.00695 0.00865 Eigenvalues --- 0.00991 0.01049 0.01286 0.01500 0.01668 Eigenvalues --- 0.01715 0.01767 0.01799 0.01803 0.01961 Eigenvalues --- 0.02034 0.02044 0.02118 0.02126 0.02137 Eigenvalues --- 0.02160 0.02171 0.02172 0.02188 0.02207 Eigenvalues --- 0.02213 0.02233 0.02242 0.02259 0.02262 Eigenvalues --- 0.02272 0.02335 0.02422 0.02460 0.02558 Eigenvalues --- 0.02742 0.02810 0.03901 0.04922 0.05026 Eigenvalues --- 0.05402 0.05642 0.05674 0.05728 0.05926 Eigenvalues --- 0.06704 0.07478 0.08989 0.09293 0.12755 Eigenvalues --- 0.14981 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16056 0.16132 0.16243 0.16994 Eigenvalues --- 0.17360 0.18925 0.19114 0.22014 0.22310 Eigenvalues --- 0.22444 0.22865 0.23317 0.23673 0.24166 Eigenvalues --- 0.24236 0.24464 0.24874 0.24992 0.25000 Eigenvalues --- 0.25083 0.25239 0.25501 0.26133 0.27407 Eigenvalues --- 0.27651 0.28326 0.28866 0.29456 0.30024 Eigenvalues --- 0.31473 0.32210 0.32915 0.33848 0.34335 Eigenvalues --- 0.34474 0.34541 0.34636 0.34981 0.35166 Eigenvalues --- 0.35341 0.35374 0.35414 0.35493 0.35547 Eigenvalues --- 0.35631 0.35670 0.35857 0.35908 0.36495 Eigenvalues --- 0.37202 0.39096 0.41423 0.41992 0.42254 Eigenvalues --- 0.42924 0.43388 0.44681 0.45363 0.45958 Eigenvalues --- 0.46660 0.46766 0.47062 0.47431 0.47517 Eigenvalues --- 0.48002 0.48119 0.49083 0.50045 0.52046 Eigenvalues --- 0.52729 0.53359 0.55197 0.55871 0.59870 Eigenvalues --- 0.61740 0.65004 1.23746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.45071863D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16799 0.62763 -0.49513 -0.05479 -0.25573 RFO-DIIS coefs: -0.07369 0.00262 0.01942 0.04034 0.02134 Iteration 1 RMS(Cart)= 0.00501852 RMS(Int)= 0.00000999 Iteration 2 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31704 0.00013 0.00012 0.00001 0.00013 3.31717 R2 3.23250 -0.00009 0.00036 -0.00035 0.00001 3.23251 R3 2.56424 0.00002 0.00023 -0.00016 0.00007 2.56431 R4 2.54021 -0.00001 -0.00039 0.00026 -0.00013 2.54008 R5 2.66902 -0.00007 -0.00012 0.00010 -0.00002 2.66901 R6 1.84062 -0.00002 -0.00002 -0.00001 -0.00003 1.84059 R7 2.57214 -0.00007 0.00007 -0.00014 -0.00007 2.57207 R8 2.73810 -0.00003 -0.00031 0.00016 -0.00016 2.73794 R9 2.54266 0.00010 0.00013 -0.00000 0.00012 2.54278 R10 2.45931 0.00004 -0.00024 0.00022 -0.00001 2.45929 R11 2.60370 0.00009 -0.00012 0.00014 0.00001 2.60372 R12 2.50947 -0.00000 0.00006 -0.00001 0.00005 2.50952 R13 2.50459 0.00002 -0.00022 0.00018 -0.00005 2.50454 R14 2.56157 0.00007 -0.00008 0.00010 0.00002 2.56159 R15 2.20989 0.00014 -0.00009 0.00011 0.00003 2.20992 R16 2.94443 0.00007 0.00037 -0.00020 0.00017 2.94460 R17 2.92150 -0.00002 0.00012 -0.00008 0.00004 2.92155 R18 2.89040 0.00002 0.00021 -0.00013 0.00009 2.89049 R19 2.88162 -0.00002 0.00008 -0.00008 -0.00000 2.88161 R20 2.83751 -0.00002 0.00005 -0.00003 0.00002 2.83753 R21 2.07112 -0.00008 0.00017 -0.00016 0.00001 2.07112 R22 2.06691 -0.00002 0.00003 -0.00005 -0.00003 2.06689 R23 2.06118 -0.00003 -0.00003 -0.00003 -0.00006 2.06112 R24 2.63666 -0.00004 -0.00000 -0.00004 -0.00004 2.63662 R25 2.63889 0.00013 -0.00002 0.00012 0.00010 2.63899 R26 2.06156 0.00003 -0.00007 0.00010 0.00003 2.06158 R27 2.06546 -0.00002 -0.00003 -0.00003 -0.00006 2.06540 R28 2.06390 -0.00001 -0.00002 -0.00001 -0.00003 2.06387 R29 2.61733 -0.00001 -0.00012 0.00005 -0.00007 2.61726 R30 2.62907 -0.00006 -0.00003 -0.00002 -0.00005 2.62902 R31 2.04994 -0.00001 0.00002 -0.00003 -0.00001 2.04993 R32 2.60165 -0.00001 -0.00004 0.00002 -0.00002 2.60163 R33 2.76647 -0.00003 0.00015 -0.00012 0.00004 2.76651 R34 2.62176 0.00000 0.00015 -0.00008 0.00007 2.62183 R35 2.04611 0.00000 0.00003 -0.00001 0.00001 2.04612 R36 2.62007 0.00006 0.00000 0.00005 0.00005 2.62012 R37 2.04781 0.00001 0.00004 -0.00001 0.00002 2.04784 R38 2.04360 -0.00004 0.00008 -0.00010 -0.00002 2.04358 R39 2.04230 -0.00001 0.00003 -0.00004 -0.00001 2.04229 R40 2.65416 0.00006 -0.00010 0.00014 0.00005 2.65421 R41 2.65322 0.00005 0.00016 -0.00005 0.00011 2.65332 R42 2.04288 -0.00003 0.00005 -0.00006 -0.00002 2.04286 R43 2.61413 0.00003 -0.00012 0.00010 -0.00003 2.61410 R44 2.05142 -0.00005 0.00010 -0.00014 -0.00004 2.05138 R45 2.61652 -0.00002 -0.00010 0.00004 -0.00006 2.61646 R46 2.04937 -0.00001 -0.00004 0.00002 -0.00002 2.04935 R47 2.65480 0.00005 0.00004 0.00004 0.00007 2.65487 R48 2.04998 -0.00003 0.00008 -0.00008 -0.00000 2.04998 R49 2.65244 0.00005 -0.00004 0.00008 0.00004 2.65248 R50 2.05029 -0.00002 0.00010 -0.00009 0.00001 2.05030 R51 2.68994 -0.00009 0.00008 -0.00016 -0.00008 2.68986 A1 1.55812 -0.00001 -0.00003 0.00001 -0.00002 1.55810 A2 1.86402 0.00001 0.00006 -0.00009 -0.00002 1.86400 A3 2.09174 -0.00005 0.00010 -0.00010 0.00000 2.09174 A4 1.91221 0.00000 0.00002 -0.00000 0.00002 1.91222 A5 2.26710 0.00005 -0.00022 0.00012 -0.00010 2.26700 A6 1.95076 -0.00004 0.00027 -0.00025 0.00002 1.95078 A7 1.78031 -0.00002 0.00016 -0.00019 -0.00003 1.78027 A8 1.78570 -0.00010 0.00050 -0.00053 -0.00003 1.78568 A9 1.86455 -0.00002 0.00048 -0.00040 0.00007 1.86462 A10 1.89848 0.00000 -0.00024 0.00012 -0.00012 1.89837 A11 1.93305 0.00001 -0.00016 0.00017 0.00001 1.93306 A12 1.92294 -0.00000 -0.00003 -0.00004 -0.00007 1.92286 A13 1.91541 0.00001 -0.00041 0.00023 -0.00018 1.91522 A14 1.92838 0.00000 0.00037 -0.00008 0.00029 1.92866 A15 1.93817 0.00001 0.00003 0.00007 0.00009 1.93826 A16 1.95790 0.00001 0.00003 -0.00004 -0.00001 1.95789 A17 1.84978 -0.00001 -0.00029 0.00008 -0.00021 1.84957 A18 1.92992 -0.00003 -0.00007 -0.00007 -0.00014 1.92979 A19 1.90619 0.00000 0.00027 -0.00012 0.00015 1.90635 A20 1.87860 0.00001 0.00003 0.00009 0.00012 1.87872 A21 1.93264 -0.00003 -0.00008 -0.00005 -0.00013 1.93251 A22 1.90026 -0.00000 0.00016 -0.00018 -0.00001 1.90025 A23 1.87514 0.00002 0.00004 0.00010 0.00014 1.87528 A24 1.89844 -0.00000 -0.00019 -0.00001 -0.00020 1.89825 A25 1.95664 0.00003 0.00013 0.00016 0.00029 1.95693 A26 1.89975 -0.00001 -0.00005 -0.00004 -0.00009 1.89966 A27 2.14008 0.00004 0.00020 -0.00015 0.00005 2.14013 A28 2.11316 -0.00000 -0.00019 0.00018 -0.00001 2.11315 A29 2.02989 -0.00004 0.00000 -0.00003 -0.00003 2.02986 A30 1.92632 0.00004 -0.00051 0.00047 -0.00005 1.92628 A31 1.93240 0.00000 0.00005 -0.00002 0.00003 1.93243 A32 1.92724 -0.00002 0.00010 -0.00016 -0.00005 1.92719 A33 1.89493 -0.00002 0.00020 -0.00012 0.00008 1.89500 A34 1.89188 -0.00001 0.00007 -0.00009 -0.00002 1.89186 A35 1.89000 0.00000 0.00011 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1.93110 0.00003 -0.00029 0.00029 -0.00000 1.93110 A55 2.13680 -0.00005 -0.00009 -0.00014 -0.00023 2.13657 A56 2.21525 0.00002 0.00038 -0.00015 0.00024 2.21548 A57 1.92766 0.00005 -0.00007 0.00010 0.00003 1.92769 A58 2.10443 -0.00005 0.00014 -0.00024 -0.00009 2.10434 A59 2.25105 -0.00000 -0.00008 0.00014 0.00006 2.25111 A60 2.06792 0.00002 0.00002 -0.00000 0.00001 2.06794 A61 2.08409 -0.00002 0.00014 -0.00012 0.00003 2.08411 A62 2.13117 -0.00000 -0.00016 0.00012 -0.00004 2.13113 A63 2.12126 -0.00001 -0.00013 0.00005 -0.00008 2.12118 A64 2.09220 -0.00000 0.00005 -0.00002 0.00003 2.09224 A65 2.06972 0.00002 0.00008 -0.00003 0.00005 2.06977 A66 2.01522 0.00008 -0.00039 0.00044 0.00004 2.01526 A67 2.11556 -0.00005 0.00016 -0.00022 -0.00005 2.11551 A68 2.15238 -0.00004 0.00023 -0.00022 0.00001 2.15239 A69 2.11169 -0.00002 -0.00002 0.00000 -0.00002 2.11167 A70 2.09752 0.00002 -0.00006 0.00011 0.00005 2.09757 A71 2.07398 -0.00000 0.00008 -0.00011 -0.00003 2.07394 A72 2.11117 0.00002 -0.00018 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0.00001 -0.00013 0.00007 -0.00007 -0.00459 D25 3.12863 0.00000 -0.00019 0.00010 -0.00009 3.12854 D26 0.01789 0.00000 0.00011 -0.00002 0.00009 0.01798 D27 -3.13315 -0.00002 0.00120 -0.00078 0.00042 -3.13272 D28 -0.00815 -0.00001 0.00002 -0.00003 -0.00001 -0.00816 D29 -3.14109 -0.00000 0.00007 -0.00006 0.00001 -3.14108 D30 -0.95245 0.00000 -0.00008 -0.00000 -0.00008 -0.95253 D31 1.21704 -0.00002 -0.00012 -0.00008 -0.00020 1.21685 D32 -3.02060 -0.00000 -0.00024 0.00005 -0.00019 -3.02079 D33 -3.01185 0.00001 -0.00005 0.00010 0.00005 -3.01180 D34 -0.84236 -0.00001 -0.00009 0.00003 -0.00006 -0.84242 D35 1.20318 0.00001 -0.00021 0.00016 -0.00005 1.20313 D36 1.14420 0.00000 -0.00022 0.00009 -0.00013 1.14407 D37 -2.96949 -0.00002 -0.00026 0.00001 -0.00025 -2.96974 D38 -0.92395 -0.00001 -0.00039 0.00015 -0.00024 -0.92419 D39 1.28134 0.00000 0.00107 -0.00000 0.00107 1.28241 D40 -0.80617 0.00002 0.00104 0.00025 0.00129 -0.80488 D41 -2.90792 0.00002 0.00115 0.00020 0.00135 -2.90656 D42 -2.96346 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-0.00042 0.00008 -0.00034 -3.13510 D61 1.04979 -0.00000 -0.00036 -0.00005 -0.00042 1.04937 D62 -1.04327 0.00001 -0.00060 0.00017 -0.00043 -1.04370 D63 1.77419 0.00001 -0.00257 0.00108 -0.00149 1.77270 D64 -1.36342 0.00001 -0.00249 0.00095 -0.00154 -1.36496 D65 -2.33493 0.00002 -0.00256 0.00108 -0.00148 -2.33641 D66 0.81064 0.00002 -0.00248 0.00096 -0.00153 0.80912 D67 -0.25405 0.00001 -0.00225 0.00095 -0.00130 -0.25534 D68 2.89153 0.00001 -0.00218 0.00083 -0.00135 2.89018 D69 -0.00127 0.00002 0.00039 0.00022 0.00061 -0.00066 D70 3.12739 0.00001 0.00025 0.00020 0.00045 3.12784 D71 -3.13227 0.00002 -0.00013 0.00026 0.00013 -3.13215 D72 -0.00362 0.00001 -0.00027 0.00024 -0.00003 -0.00365 D73 -3.13024 -0.00001 -0.00053 0.00003 -0.00049 -3.13074 D74 0.01750 -0.00001 -0.00064 0.00008 -0.00056 0.01694 D75 0.00094 -0.00001 -0.00001 -0.00001 -0.00002 0.00092 D76 -3.13450 -0.00001 -0.00013 0.00004 -0.00009 -3.13459 D77 3.13281 -0.00001 0.00018 -0.00024 -0.00006 3.13275 D78 -0.00689 -0.00001 0.00011 -0.00017 -0.00006 -0.00695 D79 0.00393 -0.00000 0.00032 -0.00022 0.00010 0.00403 D80 -3.13577 -0.00000 0.00025 -0.00015 0.00010 -3.13567 D81 0.00119 -0.00000 0.00023 -0.00023 0.00001 0.00120 D82 -3.14056 0.00001 -0.00007 0.00014 0.00006 -3.14050 D83 3.13651 -0.00000 0.00035 -0.00027 0.00008 3.13659 D84 -0.00524 0.00000 0.00004 0.00009 0.00013 -0.00511 D85 0.00452 0.00000 -0.00013 -0.00002 -0.00015 0.00437 D86 3.13616 -0.00000 -0.00127 0.00019 -0.00108 3.13508 D87 -3.13355 -0.00000 0.00038 -0.00027 0.00011 -3.13344 D88 -0.00191 -0.00001 -0.00076 -0.00006 -0.00082 -0.00273 D89 -3.12762 -0.00003 -0.00620 -0.00081 -0.00702 -3.13464 D90 0.01353 -0.00003 -0.00616 -0.00080 -0.00696 0.00657 D91 0.01030 -0.00002 -0.00674 -0.00055 -0.00729 0.00301 D92 -3.13173 -0.00002 -0.00670 -0.00054 -0.00724 -3.13896 D93 3.14141 -0.00000 0.00010 -0.00016 -0.00006 3.14135 D94 -0.00156 -0.00000 -0.00008 -0.00003 -0.00011 -0.00167 D95 -0.00209 -0.00001 0.00017 -0.00023 -0.00006 -0.00215 D96 3.13813 -0.00001 -0.00001 -0.00010 -0.00011 3.13801 D97 3.13932 0.00001 -0.00037 0.00038 0.00001 3.13933 D98 -0.00088 0.00001 -0.00018 0.00025 0.00006 -0.00082 D99 -0.00211 -0.00000 -0.00007 0.00002 -0.00004 -0.00215 D100 3.14087 -0.00000 0.00012 -0.00011 0.00001 3.14088 D101 3.14090 -0.00000 -0.00037 0.00000 -0.00036 3.14054 D102 0.00059 -0.00001 -0.00085 -0.00013 -0.00099 -0.00039 D103 -0.00026 -0.00000 -0.00041 -0.00001 -0.00042 -0.00068 D104 -3.14057 -0.00001 -0.00089 -0.00015 -0.00104 3.14158 D105 -3.14048 0.00000 0.00032 0.00001 0.00032 -3.14016 D106 0.00139 -0.00000 0.00029 -0.00006 0.00022 0.00161 D107 0.00069 0.00000 0.00036 0.00002 0.00037 0.00107 D108 -3.14063 0.00000 0.00032 -0.00005 0.00028 -3.14035 D109 -0.00035 0.00000 0.00018 -0.00001 0.00017 -0.00018 D110 -3.14105 -0.00000 -0.00005 -0.00006 -0.00011 -3.14116 D111 3.13997 0.00001 0.00066 0.00013 0.00079 3.14076 D112 -0.00073 0.00000 0.00043 0.00007 0.00050 -0.00022 D113 -0.00050 -0.00000 -0.00008 -0.00001 -0.00009 -0.00059 D114 3.14112 -0.00000 -0.00016 0.00002 -0.00014 3.14098 D115 3.14082 0.00000 -0.00005 0.00005 0.00001 3.14082 D116 -0.00075 0.00000 -0.00013 0.00009 -0.00004 -0.00079 D117 0.00055 0.00000 0.00011 0.00001 0.00012 0.00066 D118 -3.14065 0.00000 -0.00003 0.00001 -0.00002 -3.14067 D119 3.14125 0.00000 0.00034 0.00007 0.00040 -3.14153 D120 0.00005 0.00000 0.00020 0.00006 0.00026 0.00032 D121 -0.00012 -0.00000 -0.00016 0.00000 -0.00016 -0.00028 D122 3.14107 -0.00000 -0.00002 0.00000 -0.00002 3.14105 D123 3.14144 -0.00000 -0.00007 -0.00003 -0.00011 3.14133 D124 -0.00055 -0.00000 0.00006 -0.00003 0.00003 -0.00052 Item Value Threshold Converged? Maximum Force 0.000144 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.033655 0.000006 NO RMS Displacement 0.005019 0.000004 NO Predicted change in Energy=-5.558996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762154 -1.436183 2.594380 2 9 0 -3.563980 -1.046335 1.717511 3 9 0 -6.943432 -1.001050 -1.530436 4 8 0 -0.807206 0.404684 -1.190878 5 7 0 -2.265636 1.997659 0.869516 6 7 0 1.603008 -1.021762 0.197918 7 7 0 -2.043710 2.791389 -0.213667 8 7 0 -3.949481 3.407974 0.852580 9 7 0 8.798258 0.569961 -1.742616 10 6 0 -1.524270 -0.141924 -0.103751 11 6 0 -0.840256 -1.495760 0.253019 12 6 0 -1.433256 0.832961 1.092696 13 6 0 -2.985061 -0.386232 -0.485876 14 6 0 -0.755578 -2.405260 -0.968010 15 6 0 0.518768 -1.301257 0.861208 16 6 0 -3.939492 -0.824840 0.432477 17 6 0 -3.435896 -0.165218 -1.788986 18 6 0 2.692207 -0.889631 1.031344 19 6 0 -5.270871 -1.038478 0.116256 20 6 0 -4.761375 -0.367288 -2.160141 21 6 0 -3.407702 2.370998 1.475234 22 6 0 2.419323 -1.077873 2.367557 23 6 0 -5.657145 -0.801657 -1.195088 24 6 0 4.001207 -0.576993 0.455158 25 6 0 -3.082858 3.617024 -0.168565 26 6 0 5.144246 -0.440030 1.259805 27 6 0 4.132199 -0.407834 -0.932524 28 6 0 6.375971 -0.145633 0.703239 29 6 0 5.359669 -0.113446 -1.501463 30 6 0 6.494797 0.020349 -0.686748 31 6 0 7.759777 0.322255 -1.265348 32 1 0 -1.478602 -1.965993 1.009716 33 1 0 -0.394485 1.156585 1.204545 34 1 0 -1.760576 0.370884 2.024879 35 1 0 -0.118137 -1.957296 -1.731656 36 1 0 -1.747448 -2.571357 -1.395995 37 1 0 -0.334387 -3.374576 -0.692661 38 1 0 -1.072959 1.339016 -1.262112 39 1 0 -2.713413 0.169914 -2.525498 40 1 0 -5.976129 -1.374516 0.865964 41 1 0 -5.099513 -0.193375 -3.174909 42 1 0 -3.788806 1.868915 2.353943 43 1 0 3.092889 -1.034773 3.211616 44 1 0 -3.206926 4.401890 -0.901522 45 1 0 5.072509 -0.565417 2.335692 46 1 0 3.251629 -0.511672 -1.556934 47 1 0 7.251810 -0.042665 1.334979 48 1 0 5.449766 0.014685 -2.575071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431288 0.000000 3 F 8.750971 4.687420 0.000000 4 O 4.492199 4.261923 6.304337 0.000000 5 N 4.892232 3.416240 6.052587 2.984931 0.000000 6 N 2.573287 5.385863 8.719476 3.126121 4.953216 7 N 5.799169 4.557279 6.334331 2.860113 1.361082 8 N 6.978483 4.553854 5.837979 4.803058 2.196499 9 N 9.349498 12.938694 15.821311 9.622716 11.457368 10 C 3.765999 2.880168 5.669290 1.412377 2.464688 11 C 2.837822 3.124962 6.377633 2.386968 3.823055 12 C 3.496268 2.908974 6.372320 2.406257 1.448857 13 C 4.963062 2.371876 4.139784 2.421906 2.835066 14 C 3.991646 4.116530 6.370060 2.819241 5.004245 15 C 1.755370 4.179362 7.841844 2.979849 4.316923 16 C 5.210857 1.356975 3.592734 3.736071 3.310484 17 C 6.201038 3.617775 3.615007 2.755455 3.621489 18 C 2.543011 6.295654 9.970992 4.342743 5.739585 19 C 6.534267 2.340417 2.347437 4.869869 4.337853 20 C 7.365960 4.114735 2.357871 4.143774 4.582632 21 C 5.756284 3.429474 5.736389 4.211547 1.345582 22 C 1.710569 6.018594 10.142063 5.027020 5.801023 23 C 7.481316 3.595058 1.344154 4.997719 4.858096 24 C 3.975669 7.684131 11.131376 5.176288 6.787771 25 C 6.924801 5.053284 6.171332 4.067290 2.089929 26 C 4.687872 8.741298 12.418218 6.491468 7.810314 27 C 4.985354 8.164652 11.107611 5.012450 7.068666 28 C 6.062745 10.032080 13.532463 7.449064 8.904982 29 C 6.297834 9.532240 12.335112 6.196392 8.259757 30 C 6.763911 10.396984 13.503373 7.329469 9.114653 31 C 8.182686 11.789740 14.765019 8.567703 10.386218 32 H 2.795146 2.386534 6.103102 3.303558 4.043466 33 H 3.160996 3.893801 7.417831 2.544355 2.078666 34 H 3.154994 2.314141 6.433076 3.354273 2.058238 35 H 4.445340 4.959882 6.894893 2.519167 5.198030 36 H 4.848691 3.914000 5.429751 3.127770 5.126106 37 H 3.970441 4.654020 7.072126 3.841170 5.918701 38 H 5.093318 4.557767 6.325375 0.973999 2.529847 39 H 6.393141 4.495092 4.500485 2.338793 3.881659 40 H 6.956700 2.579011 2.611108 5.840713 5.013915 41 H 8.317957 5.198190 2.599359 4.766336 5.402672 42 H 5.629628 2.992370 5.768603 4.857949 2.130762 43 H 2.444266 6.822491 11.100267 6.055141 6.587478 44 H 7.877691 6.055574 6.599150 4.671193 3.130963 45 H 4.405033 8.671930 12.630105 6.924509 7.909955 46 H 4.928043 7.580262 10.206834 4.177062 6.528753 47 H 6.756006 10.868992 14.513235 8.457411 9.744811 48 H 7.127549 10.039903 12.478556 6.420108 8.678986 6 7 8 9 10 6 N 0.000000 7 N 5.292265 0.000000 8 N 7.133111 2.269146 0.000000 9 N 7.620425 11.172318 13.315187 0.000000 10 C 3.262666 2.980977 4.404315 10.476032 0.000000 11 C 2.489427 4.477247 5.837239 10.057371 1.558214 12 C 3.668722 2.432011 3.608287 10.620359 1.546017 13 C 4.682077 3.325284 4.137338 11.888663 1.529580 14 C 2.972605 5.406799 6.878172 10.036321 2.541756 15 C 1.301402 4.946858 6.491701 8.878700 2.539528 16 C 5.550954 4.133837 4.253622 12.997183 2.566556 17 C 5.483795 3.627856 4.473181 12.256311 2.548504 18 C 1.377829 6.126081 7.912862 6.863608 4.430146 19 C 6.874384 5.019093 4.696720 14.282257 3.858656 20 C 6.818662 4.599098 4.897782 13.598397 3.841663 21 C 6.184623 2.211241 1.325345 12.750833 3.515008 22 C 2.318804 6.446129 7.935972 7.765287 4.747136 23 C 7.395859 5.189420 4.982977 14.530650 4.325150 24 C 2.452621 6.952290 8.902322 5.399760 5.570688 25 C 6.603785 1.327982 1.355535 12.366209 4.069776 26 C 3.742510 8.017474 9.882755 4.835950 6.813021 27 C 2.837537 6.992399 9.113756 4.835745 5.723043 28 C 4.878948 8.964253 10.920869 3.515929 7.941351 29 C 4.222019 8.056458 10.227522 3.514127 7.024460 30 C 5.079197 8.989359 11.087312 2.592848 8.041870 31 C 6.469416 10.164203 12.292844 1.169438 9.367941 32 H 3.323689 4.944562 5.916878 10.937104 2.137550 33 H 3.122254 2.721002 4.222633 9.671422 2.161984 34 H 4.073198 3.309093 3.922946 11.212610 2.202243 35 H 2.749694 5.344355 7.081214 9.267645 2.814758 36 H 4.020865 5.499519 6.757029 11.009084 2.760770 37 H 3.175273 6.416412 7.839621 10.003348 3.494664 38 H 3.855613 2.037396 4.126366 9.912782 1.933562 39 H 5.241047 3.558819 4.839866 11.545194 2.715909 40 H 7.616694 5.829604 5.194198 15.128390 4.720029 41 H 7.548906 5.197663 5.523854 13.992219 4.713494 42 H 6.486610 3.238663 2.156063 13.300498 3.900237 43 H 3.361888 7.263383 8.654364 7.724689 5.753868 44 H 7.332137 2.102363 2.148519 12.629947 4.910602 45 H 4.100703 8.270909 9.969140 5.639404 7.046114 46 H 2.461229 6.383979 8.545488 5.654158 5.005764 47 H 5.844699 9.840572 11.730666 3.498343 8.893783 48 H 4.853993 8.332977 10.564519 3.494812 7.400618 11 12 13 14 15 11 C 0.000000 12 C 2.545515 0.000000 13 C 2.525313 2.527137 0.000000 14 C 1.524884 3.897670 3.046231 0.000000 15 C 1.501556 2.901529 3.863770 2.487733 0.000000 16 C 3.176098 3.076591 1.395238 3.820523 4.504094 17 C 3.560544 3.648427 1.396494 3.588299 4.894229 18 C 3.667626 4.471077 5.898029 4.264009 2.218608 19 C 4.456249 4.379841 2.452125 4.840619 5.843280 20 C 4.740460 4.806030 2.441068 4.649830 6.154734 21 C 4.799730 2.531863 3.409824 5.984634 5.411067 22 C 3.907782 4.485413 6.150432 4.792490 2.435385 23 C 5.077520 5.074167 2.795639 5.162215 6.528388 24 C 4.932013 5.650470 7.051941 5.291027 3.580058 25 C 5.598888 3.473179 4.017002 6.505632 6.182364 26 C 6.159744 6.701639 8.314801 6.605544 4.721826 27 C 5.226319 6.051064 7.131294 5.280278 4.131897 28 C 7.355234 7.879933 9.439322 7.665375 5.972207 29 C 6.589998 7.332747 8.410728 6.552345 5.516107 30 C 7.548825 8.165831 9.490699 7.650531 6.313141 31 C 8.920269 9.504370 10.796346 8.946453 7.719473 32 H 1.095991 2.800551 2.646102 2.151074 2.110311 33 H 2.852901 1.093749 3.456716 4.187734 2.644409 34 H 2.733283 1.090696 2.894214 4.204091 3.057056 35 H 2.161806 4.182348 3.498494 1.090943 2.749359 36 H 2.167753 4.228673 2.671100 1.092961 3.441489 37 H 2.163369 4.700891 3.999879 1.092151 2.727825 38 H 3.222689 2.435370 2.689824 3.769194 3.743410 39 H 3.742104 3.894838 2.131466 3.590321 4.907251 40 H 5.173741 5.055893 3.427925 5.628503 6.495312 41 H 5.620336 5.719026 3.426223 5.350945 7.005907 42 H 4.942556 2.865756 3.714333 6.205192 5.552786 43 H 4.943221 5.335189 7.143775 5.844502 3.495931 44 H 6.458821 4.456464 4.811247 7.235387 7.036612 45 H 6.337496 6.769451 8.539191 6.947378 4.842739 46 H 4.581253 5.547677 6.329234 4.471042 3.733549 47 H 8.292385 8.732456 10.403224 8.660477 6.866030 48 H 7.060023 7.842072 8.698953 6.851648 6.152599 16 17 18 19 20 16 C 0.000000 17 C 2.371415 0.000000 18 C 6.658999 6.784739 0.000000 19 C 1.384993 2.785618 8.016867 0.000000 20 C 2.757991 1.391216 8.124919 2.427358 0.000000 21 C 3.403458 4.133803 6.930919 4.116157 4.748326 22 C 6.651548 7.238327 1.376723 8.013051 8.518651 23 C 2.366398 2.385732 8.641552 1.387414 1.386509 24 C 7.944598 7.779218 1.463971 9.289738 9.146945 25 C 4.563467 4.129862 7.423011 5.151915 4.760099 26 C 9.129449 9.109856 2.503363 10.494784 10.479630 27 C 8.196909 7.620266 2.482435 9.482372 8.977993 28 C 10.341344 10.123453 3.772440 11.695753 11.501676 29 C 9.524736 8.800416 3.759379 10.792640 10.145631 30 C 10.528124 9.993400 4.270784 11.840476 11.358810 31 C 11.877346 11.218508 5.694184 13.174150 12.572008 32 H 2.773339 3.860896 4.307514 4.004978 4.835333 33 H 4.133909 4.467501 3.707380 5.457271 5.719530 34 H 2.951808 4.199961 4.733211 4.236898 5.202315 35 H 4.535270 3.771253 4.083150 5.550646 4.926599 36 H 3.346444 2.965603 5.332046 4.129301 3.811246 37 H 4.556739 4.595788 4.278717 5.520921 5.549370 38 H 3.971261 2.850226 4.939968 5.017454 4.162012 39 H 3.352972 1.084778 6.557019 3.870357 2.148539 40 H 2.153589 3.868326 8.683462 1.082761 3.412836 41 H 3.841567 2.165456 8.881906 3.402255 1.083669 42 H 3.312259 4.628835 7.166755 3.956854 5.130639 43 H 7.564526 8.269654 2.221531 8.918169 9.538908 44 H 5.443797 4.658165 8.156957 5.907059 5.171605 45 H 9.214428 9.463935 2.733546 10.589390 10.814668 46 H 7.467801 6.700512 2.674881 8.701155 8.036973 47 H 11.254845 11.135584 4.647528 12.621191 12.515504 48 H 9.894863 8.922180 4.629055 11.103354 10.226704 21 22 23 24 25 21 C 0.000000 22 C 6.829728 0.000000 23 C 4.717665 8.831652 0.000000 24 C 8.038851 2.531898 9.800895 0.000000 25 C 2.088104 7.664722 5.215884 8.256075 0.000000 26 C 9.004671 3.009844 11.082749 1.404547 9.283596 27 C 8.388642 3.778020 9.800781 1.404078 8.296997 28 C 10.131617 4.392504 12.199586 2.426339 10.216999 29 C 9.586448 4.954298 11.042541 2.426657 9.325733 30 C 10.404769 5.210025 12.190317 2.806913 10.243831 31 C 11.679929 6.608995 13.464098 4.230324 11.385130 32 H 4.769447 4.222122 4.865908 5.680243 5.927230 33 H 3.259992 3.776628 6.106434 4.784243 3.894424 34 H 2.648696 4.437104 5.189055 6.046539 4.134857 35 H 6.311855 4.900575 5.683662 4.863783 6.504295 36 H 5.952082 5.810060 4.296270 6.360132 6.448718 37 H 6.867071 4.714095 5.933304 5.285956 7.530686 38 H 3.742870 5.586760 5.059816 5.689223 3.228755 39 H 4.618730 7.200274 3.373351 7.384328 4.192158 40 H 4.582238 8.533839 2.162835 10.017586 5.861462 41 H 5.573336 9.382653 2.144913 9.805491 5.255868 42 H 1.081414 6.872017 4.818535 8.382848 3.149173 43 H 7.541351 1.080733 9.799820 2.938140 8.438287 44 H 3.132699 8.507019 5.759050 8.864933 1.081034 45 H 9.015370 2.702410 11.298128 2.164308 9.501269 46 H 7.864510 4.051536 8.920834 2.148173 7.687615 47 H 10.930262 5.048841 13.176435 3.409694 11.066134 48 H 10.020576 5.899733 11.222043 3.410381 9.569420 26 27 28 29 30 26 C 0.000000 27 C 2.414866 0.000000 28 C 1.383323 2.789082 0.000000 29 C 2.788846 1.384572 2.427883 0.000000 30 C 2.413505 2.413631 1.404897 1.403630 0.000000 31 C 3.714631 3.715256 2.451362 2.450736 1.423411 32 H 6.800972 6.138505 8.068578 7.516642 8.390390 33 H 5.764527 5.244553 6.912753 6.484270 7.233964 34 H 6.994247 6.639084 8.259353 7.960374 8.696378 35 H 6.240481 4.593997 7.168283 5.784387 6.980961 36 H 7.687084 6.282188 8.733891 7.520875 8.669174 37 H 6.514529 5.367447 7.576510 6.611460 7.626487 38 H 6.941088 5.500344 7.845593 6.598912 7.703302 39 H 8.743189 7.052217 9.650970 8.142702 9.391194 40 H 11.166517 10.312485 12.414146 11.648834 12.644389 41 H 11.165219 9.502568 12.113177 10.592512 11.860213 42 H 9.291274 8.872811 10.493136 10.123661 10.881888 43 H 2.893329 4.318231 4.226246 5.310391 5.280484 44 H 9.892300 8.774803 10.727867 9.702307 10.647416 45 H 1.085542 3.404445 2.130759 3.874338 3.391338 46 H 3.394281 1.084469 3.873484 2.146042 3.399766 47 H 2.146014 3.873872 1.084800 3.410368 2.159727 48 H 3.873807 2.147666 3.410407 1.084975 2.158214 31 32 33 34 35 31 C 0.000000 32 H 9.785686 0.000000 33 H 8.560869 3.311156 0.000000 34 H 10.072988 2.563407 1.776648 0.000000 35 H 8.214337 3.060402 4.288810 4.714825 0.000000 36 H 9.938681 2.495233 4.742453 4.512131 1.773243 37 H 8.916839 2.488257 4.912679 4.842263 1.770581 38 H 8.891065 4.030984 2.564762 3.494911 3.463787 39 H 10.549830 4.310985 4.501573 4.653409 3.448284 40 H 14.003451 4.538530 6.138066 4.707483 6.434542 41 H 13.010521 5.810702 6.568051 6.205214 5.478002 42 H 12.200869 4.674452 3.653757 2.542852 6.693715 43 H 6.607918 5.158882 4.581720 5.190408 5.966379 44 H 11.706596 6.869488 4.783027 5.186980 7.118215 45 H 4.580051 6.829120 5.842329 6.903935 6.739692 46 H 4.593894 5.574749 4.868572 6.223382 3.670924 47 H 2.674491 8.945674 7.740868 9.048209 8.208908 48 H 2.673224 8.048359 7.052993 8.560109 5.966708 36 37 38 39 40 36 H 0.000000 37 H 1.771039 0.000000 38 H 3.970374 4.804967 0.000000 39 H 3.118242 4.645694 2.377821 0.000000 40 H 4.942735 6.185370 5.994418 4.953039 0.000000 41 H 4.478357 6.244039 4.713826 2.499437 4.300257 42 H 6.159967 6.979184 4.553293 5.277501 4.185488 43 H 6.857115 5.697743 6.557698 8.250993 9.373612 44 H 7.141481 8.292679 3.750339 4.559657 6.645251 45 H 8.028766 6.804176 7.371419 9.208282 11.175291 46 H 5.409156 4.669336 4.713175 6.081480 9.579481 47 H 9.738539 8.530142 8.829252 10.688973 13.303089 48 H 7.738070 6.963260 6.784074 8.164806 12.013396 41 42 43 44 45 41 H 0.000000 42 H 6.044767 0.000000 43 H 10.421665 7.518293 0.000000 44 H 5.465037 4.165645 9.282396 0.000000 45 H 11.574764 9.189624 2.215047 10.183454 0.000000 46 H 8.512387 8.398206 4.799781 8.141596 4.297793 47 H 13.149790 11.251116 4.669333 11.581933 2.454393 48 H 10.568368 10.634123 6.335771 9.848181 4.959278 46 47 48 46 H 0.000000 47 H 4.958283 0.000000 48 H 2.479005 4.305711 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2937271 0.0604767 0.0594011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6991559569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000082 -0.000041 0.000118 Rot= 1.000000 -0.000091 -0.000006 0.000038 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3468 793. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2908 1152. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990509 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000089914 -0.000028559 0.000119059 2 9 -0.000007996 0.000006215 0.000011322 3 9 -0.000023743 -0.000004541 -0.000027091 4 8 -0.000067089 -0.000035267 0.000019447 5 7 0.000039095 0.000008855 0.000014884 6 7 -0.000021588 0.000033901 -0.000065310 7 7 0.000040174 0.000004304 0.000008601 8 7 -0.000125670 0.000067853 0.000043891 9 7 0.000125990 0.000023505 -0.000002180 10 6 -0.000035193 0.000065106 -0.000046626 11 6 -0.000007858 -0.000064674 0.000104871 12 6 -0.000046371 -0.000052406 -0.000018895 13 6 0.000054115 -0.000033021 0.000134955 14 6 -0.000006053 0.000030201 0.000044400 15 6 -0.000027234 -0.000002753 -0.000173176 16 6 0.000023913 0.000020074 -0.000094801 17 6 -0.000044259 0.000010663 -0.000074537 18 6 0.000106800 -0.000003372 0.000039309 19 6 -0.000044403 -0.000021438 -0.000007931 20 6 0.000067685 0.000043820 -0.000029763 21 6 -0.000070366 -0.000025480 -0.000040034 22 6 -0.000086181 -0.000006804 -0.000032970 23 6 0.000012571 -0.000015602 0.000088270 24 6 -0.000062659 -0.000006833 -0.000001279 25 6 0.000077551 -0.000067057 0.000007069 26 6 -0.000023277 -0.000011276 0.000076777 27 6 0.000012105 -0.000008365 0.000062368 28 6 0.000106194 0.000013790 0.000014391 29 6 0.000009013 0.000015657 -0.000137721 30 6 0.000027292 -0.000001783 0.000079208 31 6 -0.000199277 -0.000028284 -0.000025806 32 1 0.000039658 0.000035736 -0.000044031 33 1 -0.000008994 0.000004473 -0.000021989 34 1 0.000037980 0.000014167 0.000001206 35 1 0.000013496 -0.000011311 -0.000033752 36 1 0.000005966 0.000004253 -0.000011883 37 1 -0.000005765 0.000001499 0.000002560 38 1 0.000045053 0.000000944 0.000033471 39 1 -0.000026245 0.000004995 -0.000013079 40 1 0.000008153 0.000002161 0.000002261 41 1 0.000003278 0.000001788 -0.000003922 42 1 0.000041498 0.000030737 0.000005650 43 1 -0.000019241 -0.000016539 0.000001270 44 1 0.000001638 -0.000012875 0.000017397 45 1 0.000004628 0.000012123 -0.000033491 46 1 0.000002647 0.000004059 -0.000015021 47 1 -0.000028517 -0.000004509 -0.000004202 48 1 -0.000008429 0.000001869 0.000026854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199277 RMS 0.000049411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117867 RMS 0.000026909 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.04D-07 DEPred=-5.56D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.64D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00381 0.00470 0.00714 0.00833 Eigenvalues --- 0.00989 0.01039 0.01292 0.01493 0.01665 Eigenvalues --- 0.01720 0.01759 0.01787 0.01803 0.01964 Eigenvalues --- 0.02032 0.02044 0.02117 0.02124 0.02136 Eigenvalues --- 0.02160 0.02171 0.02172 0.02189 0.02208 Eigenvalues --- 0.02213 0.02233 0.02239 0.02258 0.02261 Eigenvalues --- 0.02272 0.02340 0.02419 0.02459 0.02576 Eigenvalues --- 0.02749 0.02822 0.03906 0.04915 0.05021 Eigenvalues --- 0.05404 0.05619 0.05674 0.05705 0.05909 Eigenvalues --- 0.06650 0.07511 0.09071 0.09297 0.12757 Eigenvalues --- 0.15143 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16029 0.16039 0.16109 0.16205 0.16967 Eigenvalues --- 0.17372 0.18904 0.19508 0.22025 0.22327 Eigenvalues --- 0.22468 0.22892 0.23247 0.23633 0.23978 Eigenvalues --- 0.24215 0.24468 0.24881 0.24997 0.25000 Eigenvalues --- 0.25016 0.25289 0.25483 0.26354 0.27017 Eigenvalues --- 0.27501 0.28122 0.28741 0.29276 0.30053 Eigenvalues --- 0.31849 0.32408 0.32953 0.33912 0.34344 Eigenvalues --- 0.34508 0.34556 0.34587 0.34915 0.35166 Eigenvalues --- 0.35306 0.35376 0.35401 0.35483 0.35561 Eigenvalues --- 0.35643 0.35739 0.35837 0.35928 0.36292 Eigenvalues --- 0.37229 0.39073 0.41446 0.41896 0.42275 Eigenvalues --- 0.42920 0.43154 0.44665 0.45281 0.45925 Eigenvalues --- 0.46595 0.46741 0.47065 0.47232 0.47552 Eigenvalues --- 0.47670 0.48130 0.48958 0.50302 0.52144 Eigenvalues --- 0.52402 0.53040 0.54349 0.56137 0.59391 Eigenvalues --- 0.61512 0.64464 1.22688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.24891786D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81190 -0.81469 0.34653 -0.45734 -0.24010 RFO-DIIS coefs: 0.08956 0.06166 0.20247 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00222399 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31717 0.00011 0.00043 0.00001 0.00044 3.31760 R2 3.23251 -0.00009 -0.00020 0.00002 -0.00018 3.23233 R3 2.56431 0.00001 0.00007 0.00002 0.00009 2.56440 R4 2.54008 0.00003 -0.00010 0.00002 -0.00008 2.54001 R5 2.66901 -0.00006 -0.00011 -0.00003 -0.00014 2.66887 R6 1.84059 -0.00002 -0.00004 0.00001 -0.00003 1.84056 R7 2.57207 -0.00005 -0.00011 0.00006 -0.00005 2.57202 R8 2.73794 0.00000 -0.00021 0.00013 -0.00008 2.73786 R9 2.54278 0.00006 0.00019 -0.00003 0.00015 2.54294 R10 2.45929 0.00004 0.00005 -0.00005 0.00000 2.45929 R11 2.60372 0.00008 0.00022 -0.00006 0.00015 2.60387 R12 2.50952 -0.00002 -0.00000 -0.00002 -0.00002 2.50950 R13 2.50454 0.00003 0.00002 0.00001 0.00002 2.50456 R14 2.56159 0.00006 0.00016 -0.00006 0.00010 2.56169 R15 2.20992 0.00012 0.00011 -0.00003 0.00008 2.21000 R16 2.94460 0.00004 0.00035 -0.00009 0.00026 2.94486 R17 2.92155 -0.00002 0.00005 -0.00006 -0.00001 2.92154 R18 2.89049 -0.00002 0.00038 -0.00038 -0.00001 2.89048 R19 2.88161 -0.00002 0.00006 -0.00009 -0.00002 2.88159 R20 2.83753 -0.00002 -0.00001 -0.00004 -0.00005 2.83748 R21 2.07112 -0.00007 -0.00022 0.00007 -0.00014 2.07098 R22 2.06689 -0.00001 -0.00004 0.00002 -0.00002 2.06686 R23 2.06112 -0.00002 -0.00017 0.00010 -0.00007 2.06105 R24 2.63662 -0.00004 -0.00001 -0.00010 -0.00012 2.63650 R25 2.63899 0.00009 0.00034 -0.00011 0.00022 2.63921 R26 2.06158 0.00002 0.00012 -0.00005 0.00007 2.06165 R27 2.06540 -0.00000 -0.00011 0.00007 -0.00004 2.06536 R28 2.06387 -0.00000 -0.00006 0.00005 -0.00002 2.06385 R29 2.61726 0.00002 -0.00009 0.00008 -0.00002 2.61724 R30 2.62902 -0.00005 -0.00013 0.00001 -0.00012 2.62890 R31 2.04993 -0.00001 -0.00005 0.00003 -0.00002 2.04991 R32 2.60163 -0.00001 -0.00006 0.00002 -0.00005 2.60158 R33 2.76651 -0.00004 0.00003 -0.00009 -0.00006 2.76644 R34 2.62183 -0.00003 0.00008 -0.00007 0.00001 2.62184 R35 2.04612 -0.00000 0.00003 -0.00002 0.00000 2.04613 R36 2.62012 0.00005 0.00013 0.00000 0.00013 2.62025 R37 2.04784 0.00000 0.00006 -0.00003 0.00002 2.04786 R38 2.04358 -0.00003 -0.00011 0.00005 -0.00006 2.04351 R39 2.04229 -0.00001 -0.00001 -0.00001 -0.00002 2.04227 R40 2.65421 0.00004 0.00018 -0.00009 0.00008 2.65429 R41 2.65332 -0.00000 0.00029 -0.00022 0.00007 2.65340 R42 2.04286 -0.00002 -0.00007 0.00004 -0.00004 2.04282 R43 2.61410 0.00005 -0.00004 0.00009 0.00005 2.61415 R44 2.05138 -0.00004 -0.00016 0.00007 -0.00009 2.05129 R45 2.61646 0.00001 -0.00016 0.00012 -0.00004 2.61642 R46 2.04935 0.00001 -0.00008 0.00007 -0.00001 2.04934 R47 2.65487 0.00002 0.00021 -0.00013 0.00008 2.65495 R48 2.04998 -0.00003 -0.00004 -0.00001 -0.00005 2.04992 R49 2.65248 0.00003 0.00015 -0.00007 0.00008 2.65255 R50 2.05030 -0.00003 -0.00001 -0.00003 -0.00004 2.05026 R51 2.68986 -0.00005 -0.00030 0.00016 -0.00014 2.68971 A1 1.55810 -0.00001 -0.00002 -0.00004 -0.00006 1.55803 A2 1.86400 0.00001 -0.00005 0.00019 0.00014 1.86414 A3 2.09174 -0.00008 -0.00017 -0.00003 -0.00020 2.09154 A4 1.91222 0.00000 0.00010 -0.00014 -0.00004 1.91219 A5 2.26700 0.00008 0.00005 0.00015 0.00020 2.26721 A6 1.95078 -0.00004 -0.00007 0.00004 -0.00003 1.95075 A7 1.78027 -0.00002 -0.00016 0.00017 0.00001 1.78028 A8 1.78568 -0.00008 -0.00020 0.00009 -0.00011 1.78557 A9 1.86462 -0.00002 -0.00010 0.00002 -0.00008 1.86455 A10 1.89837 -0.00000 -0.00015 0.00015 0.00000 1.89837 A11 1.93306 0.00000 0.00001 0.00000 0.00001 1.93307 A12 1.92286 0.00001 -0.00037 0.00026 -0.00011 1.92275 A13 1.91522 0.00001 0.00005 -0.00011 -0.00006 1.91517 A14 1.92866 0.00000 0.00053 -0.00030 0.00022 1.92888 A15 1.93826 -0.00000 0.00029 -0.00021 0.00008 1.93834 A16 1.95789 0.00001 -0.00007 0.00005 -0.00002 1.95787 A17 1.84957 0.00000 -0.00027 0.00018 -0.00008 1.84949 A18 1.92979 -0.00001 -0.00019 0.00005 -0.00013 1.92965 A19 1.90635 -0.00000 0.00014 -0.00006 0.00008 1.90643 A20 1.87872 0.00001 0.00010 -0.00002 0.00008 1.87880 A21 1.93251 -0.00002 -0.00015 0.00012 -0.00003 1.93248 A22 1.90025 -0.00001 -0.00028 0.00004 -0.00024 1.90001 A23 1.87528 0.00002 0.00037 -0.00005 0.00032 1.87560 A24 1.89825 -0.00001 -0.00018 -0.00014 -0.00031 1.89793 A25 1.95693 0.00002 0.00041 -0.00005 0.00036 1.95728 A26 1.89966 -0.00001 -0.00019 0.00009 -0.00010 1.89956 A27 2.14013 0.00004 0.00030 -0.00018 0.00012 2.14026 A28 2.11315 -0.00001 -0.00010 0.00008 -0.00002 2.11314 A29 2.02986 -0.00003 -0.00020 0.00009 -0.00010 2.02975 A30 1.92628 0.00004 0.00023 -0.00008 0.00014 1.92642 A31 1.93243 0.00000 0.00005 0.00001 0.00006 1.93249 A32 1.92719 -0.00002 -0.00018 0.00006 -0.00013 1.92706 A33 1.89500 -0.00002 0.00001 -0.00002 -0.00001 1.89499 A34 1.89186 -0.00001 -0.00006 0.00001 -0.00004 1.89182 A35 1.89002 0.00000 -0.00006 0.00003 -0.00003 1.88999 A36 1.98692 -0.00001 -0.00006 0.00001 -0.00005 1.98687 A37 2.11233 -0.00006 -0.00005 -0.00009 -0.00014 2.11219 A38 2.18393 0.00007 0.00011 0.00008 0.00019 2.18411 A39 2.07753 -0.00001 0.00005 -0.00013 -0.00008 2.07745 A40 2.04547 -0.00003 -0.00023 0.00015 -0.00008 2.04539 A41 2.16011 0.00004 0.00018 -0.00002 0.00016 2.16027 A42 2.13357 -0.00000 0.00007 -0.00008 -0.00001 2.13356 A43 2.05718 0.00003 -0.00001 0.00005 0.00004 2.05722 A44 2.09242 -0.00003 -0.00007 0.00003 -0.00003 2.09239 A45 2.00125 0.00000 0.00003 -0.00004 -0.00001 2.00124 A46 2.08202 0.00000 0.00026 -0.00020 0.00006 2.08209 A47 2.19991 -0.00000 -0.00030 0.00024 -0.00006 2.19985 A48 2.04554 -0.00002 -0.00004 -0.00002 -0.00006 2.04548 A49 2.11288 -0.00000 0.00003 -0.00002 0.00002 2.11290 A50 2.12477 0.00002 0.00000 0.00004 0.00004 2.12481 A51 2.06615 0.00001 -0.00000 0.00005 0.00005 2.06620 A52 2.12210 -0.00001 0.00002 -0.00001 0.00000 2.12210 A53 2.09493 0.00000 -0.00001 -0.00004 -0.00005 2.09488 A54 1.93110 0.00003 0.00002 0.00004 0.00005 1.93115 A55 2.13657 -0.00002 -0.00032 0.00009 -0.00023 2.13634 A56 2.21548 -0.00000 0.00030 -0.00013 0.00017 2.21565 A57 1.92769 0.00005 0.00012 0.00003 0.00015 1.92784 A58 2.10434 -0.00004 -0.00017 -0.00000 -0.00017 2.10417 A59 2.25111 -0.00001 0.00004 -0.00002 0.00002 2.25113 A60 2.06794 0.00002 0.00006 0.00002 0.00008 2.06802 A61 2.08411 -0.00002 -0.00005 -0.00000 -0.00005 2.08407 A62 2.13113 0.00000 -0.00002 -0.00002 -0.00004 2.13110 A63 2.12118 0.00001 -0.00029 0.00026 -0.00003 2.12115 A64 2.09224 -0.00002 0.00015 -0.00019 -0.00003 2.09220 A65 2.06977 0.00001 0.00014 -0.00007 0.00007 2.06984 A66 2.01526 0.00007 0.00023 -0.00015 0.00008 2.01534 A67 2.11551 -0.00003 -0.00019 0.00013 -0.00006 2.11544 A68 2.15239 -0.00003 -0.00004 0.00002 -0.00002 2.15237 A69 2.11167 -0.00001 -0.00007 0.00002 -0.00004 2.11163 A70 2.09757 0.00001 0.00013 -0.00008 0.00005 2.09762 A71 2.07394 0.00000 -0.00007 0.00006 -0.00001 2.07393 A72 2.11115 0.00003 0.00004 0.00002 0.00005 2.11121 A73 2.07346 -0.00000 0.00019 -0.00016 0.00003 2.07349 A74 2.09857 -0.00003 -0.00023 0.00014 -0.00009 2.09849 A75 2.09269 -0.00003 -0.00024 0.00012 -0.00012 2.09257 A76 2.09993 0.00000 -0.00009 0.00007 -0.00002 2.09992 A77 2.09056 0.00003 0.00033 -0.00019 0.00014 2.09070 A78 2.09290 -0.00004 -0.00031 0.00013 -0.00018 2.09273 A79 2.10057 0.00002 0.00002 0.00003 0.00005 2.10062 A80 2.08971 0.00003 0.00029 -0.00016 0.00013 2.08984 A81 2.08818 0.00005 0.00043 -0.00021 0.00022 2.08840 A82 2.09717 0.00000 -0.00025 0.00014 -0.00011 2.09706 A83 2.09783 -0.00005 -0.00019 0.00008 -0.00011 2.09772 A84 3.14335 -0.00011 0.00186 -0.00234 -0.00048 3.14287 A85 3.14198 0.00001 0.00010 -0.00029 -0.00019 3.14179 D1 0.00787 0.00001 0.00016 -0.00007 0.00009 0.00795 D2 -3.13021 0.00001 -0.00033 0.00043 0.00010 -3.13011 D3 -0.00655 -0.00001 -0.00013 0.00014 0.00001 -0.00654 D4 -3.13831 -0.00000 0.00036 0.00014 0.00050 -3.13781 D5 -2.88487 0.00003 0.00065 0.00076 0.00141 -2.88347 D6 -0.80962 0.00003 0.00008 0.00115 0.00124 -0.80838 D7 1.31320 0.00003 0.00064 0.00087 0.00152 1.31472 D8 3.00609 0.00000 -0.00004 -0.00023 -0.00027 3.00583 D9 0.01569 -0.00001 0.00006 -0.00013 -0.00007 0.01562 D10 -1.03425 0.00001 -0.00134 0.00039 -0.00096 -1.03520 D11 1.05185 -0.00002 -0.00183 0.00032 -0.00151 1.05034 D12 3.10654 -0.00002 -0.00200 0.00041 -0.00158 3.10496 D13 1.92130 0.00001 -0.00146 0.00024 -0.00123 1.92008 D14 -2.27579 -0.00002 -0.00195 0.00016 -0.00178 -2.27757 D15 -0.22109 -0.00002 -0.00212 0.00026 -0.00186 -0.22295 D16 -0.02235 0.00000 -0.00011 0.00012 0.00002 -0.02233 D17 3.12787 0.00002 0.00028 0.00036 0.00064 3.12851 D18 -2.99284 0.00001 0.00002 0.00026 0.00028 -2.99256 D19 0.15738 0.00003 0.00041 0.00049 0.00091 0.15828 D20 -0.00677 -0.00001 -0.00014 -0.00002 -0.00016 -0.00693 D21 3.13114 -0.00001 0.00037 -0.00055 -0.00017 3.13097 D22 0.00157 0.00000 0.00003 0.00014 0.00017 0.00174 D23 3.13965 0.00001 0.00018 0.00004 0.00022 3.13987 D24 -0.00459 0.00001 0.00001 0.00010 0.00011 -0.00447 D25 3.12854 0.00000 0.00007 -0.00005 0.00002 3.12856 D26 0.01798 0.00000 0.00010 -0.00005 0.00005 0.01803 D27 -3.13272 -0.00002 -0.00032 -0.00030 -0.00061 -3.13334 D28 -0.00816 -0.00001 -0.00007 -0.00003 -0.00010 -0.00826 D29 -3.14108 -0.00000 -0.00013 0.00013 -0.00001 -3.14109 D30 -0.95253 -0.00000 -0.00007 0.00022 0.00015 -0.95238 D31 1.21685 -0.00001 -0.00015 0.00018 0.00002 1.21687 D32 -3.02079 -0.00000 -0.00024 0.00030 0.00006 -3.02073 D33 -3.01180 0.00001 0.00036 -0.00011 0.00025 -3.01155 D34 -0.84242 -0.00000 0.00028 -0.00016 0.00012 -0.84230 D35 1.20313 0.00001 0.00019 -0.00004 0.00016 1.20329 D36 1.14407 -0.00001 -0.00010 0.00018 0.00008 1.14415 D37 -2.96974 -0.00002 -0.00018 0.00013 -0.00004 -2.96979 D38 -0.92419 -0.00001 -0.00026 0.00025 -0.00001 -0.92420 D39 1.28241 -0.00001 0.00022 -0.00034 -0.00012 1.28229 D40 -0.80488 0.00002 0.00076 -0.00038 0.00038 -0.80450 D41 -2.90656 0.00001 0.00086 -0.00036 0.00050 -2.90606 D42 -2.96241 -0.00004 -0.00020 -0.00008 -0.00028 -2.96269 D43 1.23347 -0.00001 0.00035 -0.00012 0.00023 1.23370 D44 -0.86821 -0.00001 0.00045 -0.00010 0.00035 -0.86786 D45 -0.84308 -0.00002 -0.00002 -0.00025 -0.00028 -0.84336 D46 -2.93038 0.00001 0.00052 -0.00029 0.00023 -2.93015 D47 1.25113 0.00001 0.00062 -0.00027 0.00035 1.25147 D48 -3.05364 -0.00001 -0.00038 -0.00017 -0.00055 -3.05419 D49 0.07737 -0.00001 0.00009 -0.00028 -0.00020 0.07718 D50 1.17512 0.00001 -0.00029 -0.00013 -0.00043 1.17469 D51 -1.97705 0.00001 0.00017 -0.00024 -0.00007 -1.97713 D52 -0.94873 -0.00001 -0.00022 -0.00018 -0.00040 -0.94913 D53 2.18228 -0.00001 0.00025 -0.00029 -0.00004 2.18224 D54 1.11441 0.00000 0.00058 0.00008 0.00066 1.11507 D55 -0.98430 -0.00000 0.00038 0.00015 0.00054 -0.98376 D56 -3.07737 0.00001 0.00054 0.00007 0.00061 -3.07676 D57 -1.07082 0.00001 0.00060 0.00012 0.00072 -1.07010 D58 3.11366 -0.00000 0.00040 0.00020 0.00060 3.11425 D59 1.02059 0.00001 0.00056 0.00012 0.00067 1.02126 D60 -3.13510 0.00001 0.00051 0.00014 0.00065 -3.13445 D61 1.04937 0.00000 0.00031 0.00022 0.00053 1.04990 D62 -1.04370 0.00001 0.00047 0.00014 0.00061 -1.04309 D63 1.77270 0.00002 0.00040 0.00105 0.00145 1.77415 D64 -1.36496 0.00003 -0.00014 0.00161 0.00146 -1.36349 D65 -2.33641 0.00002 0.00059 0.00086 0.00144 -2.33497 D66 0.80912 0.00002 0.00004 0.00142 0.00146 0.81057 D67 -0.25534 0.00001 0.00071 0.00080 0.00151 -0.25384 D68 2.89018 0.00002 0.00016 0.00136 0.00153 2.89171 D69 -0.00066 0.00001 0.00084 -0.00020 0.00064 -0.00002 D70 3.12784 0.00001 0.00061 -0.00003 0.00058 3.12842 D71 -3.13215 0.00001 0.00039 -0.00009 0.00030 -3.13185 D72 -0.00365 0.00001 0.00017 0.00008 0.00024 -0.00340 D73 -3.13074 -0.00000 -0.00060 0.00012 -0.00048 -3.13121 D74 0.01694 -0.00000 -0.00075 0.00021 -0.00053 0.01641 D75 0.00092 -0.00000 -0.00016 0.00001 -0.00014 0.00077 D76 -3.13459 -0.00000 -0.00031 0.00011 -0.00020 -3.13479 D77 3.13275 -0.00001 -0.00021 0.00006 -0.00016 3.13259 D78 -0.00695 -0.00000 -0.00016 0.00009 -0.00007 -0.00702 D79 0.00403 -0.00000 0.00001 -0.00011 -0.00010 0.00393 D80 -3.13567 -0.00000 0.00006 -0.00008 -0.00002 -3.13569 D81 0.00120 -0.00000 -0.00003 -0.00006 -0.00009 0.00111 D82 -3.14050 0.00000 0.00019 -0.00004 0.00014 -3.14036 D83 3.13659 -0.00000 0.00013 -0.00016 -0.00003 3.13656 D84 -0.00511 0.00000 0.00034 -0.00014 0.00020 -0.00491 D85 0.00437 0.00000 0.00009 -0.00019 -0.00010 0.00427 D86 3.13508 -0.00000 -0.00046 -0.00019 -0.00065 3.13443 D87 -3.13344 -0.00000 -0.00007 -0.00009 -0.00015 -3.13359 D88 -0.00273 -0.00001 -0.00061 -0.00009 -0.00070 -0.00344 D89 -3.13464 -0.00002 -0.00307 -0.00072 -0.00379 -3.13843 D90 0.00657 -0.00002 -0.00310 -0.00063 -0.00373 0.00284 D91 0.00301 -0.00001 -0.00291 -0.00082 -0.00373 -0.00072 D92 -3.13896 -0.00001 -0.00294 -0.00074 -0.00368 3.14055 D93 3.14135 -0.00000 -0.00015 0.00004 -0.00011 3.14124 D94 -0.00167 -0.00000 -0.00021 0.00006 -0.00015 -0.00182 D95 -0.00215 -0.00001 -0.00020 0.00001 -0.00020 -0.00235 D96 3.13801 -0.00001 -0.00026 0.00003 -0.00023 3.13778 D97 3.13933 0.00001 0.00016 0.00004 0.00020 3.13954 D98 -0.00082 0.00001 0.00021 0.00002 0.00024 -0.00058 D99 -0.00215 0.00000 -0.00005 0.00003 -0.00002 -0.00217 D100 3.14088 -0.00000 0.00000 0.00001 0.00001 3.14089 D101 3.14054 -0.00000 -0.00020 0.00000 -0.00019 3.14034 D102 -0.00039 -0.00001 -0.00055 -0.00004 -0.00059 -0.00098 D103 -0.00068 -0.00000 -0.00017 -0.00008 -0.00025 -0.00093 D104 3.14158 -0.00001 -0.00052 -0.00012 -0.00064 3.14093 D105 -3.14016 0.00000 0.00020 -0.00002 0.00018 -3.13998 D106 0.00161 -0.00000 0.00006 0.00004 0.00010 0.00171 D107 0.00107 0.00000 0.00017 0.00006 0.00024 0.00130 D108 -3.14035 0.00000 0.00003 0.00012 0.00016 -3.14020 D109 -0.00018 0.00000 0.00005 0.00004 0.00009 -0.00009 D110 -3.14116 -0.00000 -0.00008 -0.00000 -0.00009 -3.14125 D111 3.14076 0.00000 0.00040 0.00008 0.00047 3.14124 D112 -0.00022 0.00000 0.00026 0.00004 0.00030 0.00008 D113 -0.00059 -0.00000 -0.00006 0.00000 -0.00006 -0.00065 D114 3.14098 0.00000 -0.00009 0.00002 -0.00006 3.14092 D115 3.14082 0.00000 0.00008 -0.00006 0.00002 3.14084 D116 -0.00079 0.00000 0.00006 -0.00004 0.00002 -0.00077 D117 0.00066 0.00000 0.00007 0.00003 0.00010 0.00076 D118 -3.14067 0.00000 0.00005 -0.00000 0.00005 -3.14062 D119 -3.14153 0.00000 0.00020 0.00007 0.00027 -3.14127 D120 0.00032 0.00000 0.00018 0.00004 0.00022 0.00054 D121 -0.00028 -0.00000 -0.00007 -0.00005 -0.00011 -0.00039 D122 3.14105 -0.00000 -0.00005 -0.00002 -0.00006 3.14099 D123 3.14133 -0.00000 -0.00004 -0.00007 -0.00011 3.14123 D124 -0.00052 -0.00000 -0.00002 -0.00004 -0.00006 -0.00058 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.013850 0.000006 NO RMS Displacement 0.002224 0.000004 NO Predicted change in Energy=-5.803243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762284 -1.440070 2.593786 2 9 0 -3.564155 -1.046195 1.717669 3 9 0 -6.943762 -1.001008 -1.530117 4 8 0 -0.807300 0.403821 -1.191060 5 7 0 -2.263891 1.997703 0.869682 6 7 0 1.602401 -1.022276 0.197473 7 7 0 -2.040657 2.791744 -0.212969 8 7 0 -3.947033 3.409029 0.851991 9 7 0 8.797209 0.573448 -1.741400 10 6 0 -1.524383 -0.142342 -0.103817 11 6 0 -0.840884 -1.496642 0.252783 12 6 0 -1.432372 0.832406 1.092660 13 6 0 -2.985353 -0.386020 -0.485649 14 6 0 -0.756725 -2.406158 -0.968254 15 6 0 0.518351 -1.302798 0.860642 16 6 0 -3.939746 -0.824710 0.432609 17 6 0 -3.436399 -0.164666 -1.788756 18 6 0 2.691787 -0.890972 1.030920 19 6 0 -5.271140 -1.038441 0.116554 20 6 0 -4.761861 -0.366685 -2.159767 21 6 0 -3.406306 2.371491 1.474647 22 6 0 2.419210 -1.081130 2.366900 23 6 0 -5.657552 -0.801461 -1.194725 24 6 0 4.000580 -0.577109 0.455017 25 6 0 -3.079413 3.617884 -0.168417 26 6 0 5.142838 -0.436511 1.260224 27 6 0 4.132150 -0.410369 -0.932942 28 6 0 6.374467 -0.141200 0.703864 29 6 0 5.359441 -0.115092 -1.501756 30 6 0 6.493781 0.022114 -0.686441 31 6 0 7.758579 0.324864 -1.264807 32 1 0 -1.479313 -1.966500 1.009535 33 1 0 -0.393343 1.155432 1.203718 34 1 0 -1.759181 0.370687 2.025156 35 1 0 -0.118629 -1.958883 -1.731808 36 1 0 -1.748595 -2.571414 -1.396509 37 1 0 -0.336503 -3.375828 -0.692707 38 1 0 -1.071503 1.338633 -1.261552 39 1 0 -2.714073 0.170732 -2.525282 40 1 0 -5.976287 -1.374579 0.866324 41 1 0 -5.100120 -0.192649 -3.174487 42 1 0 -3.787921 1.869508 2.353150 43 1 0 3.093000 -1.039536 3.210841 44 1 0 -3.202407 4.403064 -0.901192 45 1 0 5.070520 -0.559370 2.336316 46 1 0 3.252163 -0.516873 -1.557720 47 1 0 7.249650 -0.035336 1.335986 48 1 0 5.449992 0.011084 -2.575535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431793 0.000000 3 F 8.751142 4.687419 0.000000 4 O 4.493171 4.261866 6.304337 0.000000 5 N 4.893726 3.416882 6.054130 2.984757 0.000000 6 N 2.573453 5.385617 8.719055 3.125449 4.951803 7 N 5.800224 4.558309 6.337214 2.860071 1.361054 8 N 6.980349 4.554669 5.839798 4.802421 2.196616 9 N 9.349230 12.937996 15.820926 9.621759 11.454003 10 C 3.766963 2.880180 5.669330 1.412303 2.464622 11 C 2.837894 3.124900 6.377264 2.386959 3.823083 12 C 3.497719 2.909343 6.373051 2.406196 1.448814 13 C 4.963741 2.371805 4.139822 2.421852 2.835413 14 C 3.991095 4.116473 6.369424 2.819252 5.004353 15 C 1.755601 4.179378 7.841552 2.979829 4.316742 16 C 5.211376 1.357020 3.592699 3.736015 3.311425 17 C 6.201795 3.617794 3.614963 2.755464 3.621865 18 C 2.543038 6.295437 9.970698 4.342498 5.738395 19 C 6.534538 2.340390 2.347465 4.869891 4.339230 20 C 7.366451 4.114699 2.357863 4.143746 4.583421 21 C 5.758264 3.429949 5.737242 4.211003 1.345664 22 C 1.710474 6.018587 10.141913 5.027377 5.801061 23 C 7.481640 3.595031 1.344113 4.997766 4.859427 24 C 3.975625 7.683720 11.130996 5.175664 6.785661 25 C 6.926131 5.054298 6.174268 4.066755 2.089907 26 C 4.687725 8.740292 12.417349 6.489922 7.806251 27 C 4.985388 8.164749 11.107713 5.012753 7.068069 28 C 6.062629 10.031103 13.531635 7.447520 8.900766 29 C 6.297847 9.532168 12.335090 6.196329 8.258500 30 C 6.763721 10.396302 13.502819 7.328446 9.111602 31 C 8.182413 11.788947 14.764388 8.566560 10.382887 32 H 2.794948 2.386416 6.102639 3.303429 4.043516 33 H 3.162972 3.894273 7.418361 2.543863 2.078449 34 H 3.155942 2.315175 6.434391 3.354283 2.058405 35 H 4.444765 4.960196 6.894972 2.519732 5.198507 36 H 4.848392 3.914161 5.428977 3.127342 5.126205 37 H 3.969324 4.653477 7.070848 3.841322 5.918676 38 H 5.093878 4.558122 6.326884 0.973985 2.529490 39 H 6.394106 4.495129 4.500399 2.338859 3.881529 40 H 6.956777 2.578954 2.611224 5.840716 5.015394 41 H 8.318462 5.198166 2.599310 4.766347 5.403438 42 H 5.631658 2.992529 5.768791 4.857341 2.130675 43 H 2.444059 6.822560 11.100214 6.055770 6.588029 44 H 7.878823 6.056708 6.602823 4.670600 3.130906 45 H 4.404863 8.670486 12.628828 6.922346 7.904632 46 H 4.928162 7.580933 10.207449 4.178678 6.530101 47 H 6.755832 10.867654 14.512064 8.455369 9.739515 48 H 7.127575 10.040134 12.478876 6.420647 8.678719 6 7 8 9 10 6 N 0.000000 7 N 5.290281 0.000000 8 N 7.131695 2.269240 0.000000 9 N 7.620422 11.167644 13.310969 0.000000 10 C 3.262183 2.981159 4.403979 10.475176 0.000000 11 C 2.489523 4.477347 5.837193 10.057579 1.558353 12 C 3.667567 2.431806 3.608383 10.618064 1.546013 13 C 4.681769 3.326408 4.137209 11.888072 1.529577 14 C 2.973134 5.407136 6.878064 10.037602 2.541932 15 C 1.301402 4.946355 6.491613 8.878649 2.539607 16 C 5.550649 4.135462 4.254466 12.996583 2.566584 17 C 5.483621 3.629265 4.472760 12.255946 2.548592 18 C 1.377910 6.124187 7.911760 6.863415 4.429917 19 C 6.874036 5.021446 4.698309 14.281758 3.858723 20 C 6.818373 4.601158 4.898025 13.598061 3.841682 21 C 6.183524 2.211257 1.325357 12.747615 3.514617 22 C 2.318847 6.445563 7.936343 7.764961 4.747388 23 C 7.395532 5.192004 4.984290 14.530291 4.325229 24 C 2.452706 6.949238 8.900081 5.399600 5.570147 25 C 6.601844 1.327971 1.355587 12.361109 4.069593 26 C 3.742627 8.012148 9.878288 4.835721 6.811680 27 C 2.837587 6.991096 9.113012 4.835729 5.723256 28 C 4.879072 8.958630 10.916017 3.515638 7.940037 29 C 4.222051 8.054323 10.225948 3.514223 7.024387 30 C 5.079139 8.985079 11.083707 2.592815 8.040986 31 C 6.469280 10.159571 12.288786 1.169481 9.366940 32 H 3.323848 4.944745 5.916990 10.937362 2.137554 33 H 3.120566 2.719955 4.222692 9.668436 2.161739 34 H 4.071977 3.309070 3.923587 11.210059 2.202465 35 H 2.749782 5.345046 7.081467 9.268493 2.815372 36 H 4.021166 5.499957 6.756817 11.010135 2.760745 37 H 3.176630 6.416637 7.839407 10.006060 3.494752 38 H 3.853882 2.037232 4.125805 9.909957 1.933581 39 H 5.241051 3.559492 4.838670 11.544967 2.716039 40 H 7.616297 5.832007 5.196246 15.127829 4.720066 41 H 7.548655 5.199760 5.523967 13.992012 4.713538 42 H 6.485747 3.238582 2.156135 13.297767 3.899721 43 H 3.361930 7.263306 8.655401 7.724274 5.754316 44 H 7.329908 2.102301 2.148540 12.623894 4.910426 45 H 4.100826 8.264239 9.963316 5.639083 7.044211 46 H 2.461270 6.385079 8.546802 5.654209 5.006945 47 H 5.844800 9.833689 11.724488 3.497979 8.892027 48 H 4.854005 8.332083 10.563997 3.495125 7.401002 11 12 13 14 15 11 C 0.000000 12 C 2.545529 0.000000 13 C 2.525373 2.527325 0.000000 14 C 1.524872 3.897713 3.046416 0.000000 15 C 1.501529 2.901422 3.863797 2.487586 0.000000 16 C 3.175968 3.077113 1.395175 3.820343 4.504044 17 C 3.560721 3.648676 1.396612 3.588616 4.894354 18 C 3.667710 4.470182 5.897870 4.264354 2.218652 19 C 4.455970 4.380524 2.452167 4.840186 5.843095 20 C 4.740386 4.806413 2.441112 4.649760 6.154658 21 C 4.799666 2.532017 3.409374 5.984478 5.411130 22 C 3.907730 4.485531 6.150571 4.792235 2.435408 23 C 5.077287 5.074821 2.795716 5.161827 6.528220 24 C 4.932162 5.648919 7.051569 5.291793 3.580094 25 C 5.598821 3.473032 4.017553 6.505667 6.181907 26 C 6.159850 6.698627 8.313730 6.606850 4.721863 27 C 5.226567 6.050740 7.131585 5.280674 4.131938 28 C 7.355406 7.876916 9.438279 7.666805 5.972267 29 C 6.590229 7.331949 8.410794 6.552945 5.516133 30 C 7.548912 8.163680 9.490040 7.651519 6.313051 31 C 8.920299 9.502043 10.795579 8.947448 7.719308 32 H 1.095916 2.800533 2.646063 2.151066 2.110292 33 H 2.852731 1.093737 3.456668 4.187414 2.644198 34 H 2.733404 1.090658 2.894865 4.204318 3.056763 35 H 2.161925 4.182683 3.499274 1.090979 2.748997 36 H 2.167772 4.228705 2.671176 1.092940 3.441389 37 H 2.163260 4.700819 3.999779 1.092141 2.727843 38 H 3.222605 2.434914 2.690590 3.769426 3.742793 39 H 3.742542 3.894878 2.131588 3.591088 4.907580 40 H 5.173363 5.056597 3.427939 5.627936 6.495037 41 H 5.620291 5.719411 3.426293 5.350904 7.005849 42 H 4.942422 2.865838 3.713530 6.204933 5.552934 43 H 4.943127 5.335714 7.144054 5.844046 3.495935 44 H 6.458714 4.456240 4.811976 7.235424 7.035976 45 H 6.337530 6.765450 8.537600 6.948927 4.842782 46 H 4.581583 5.548868 6.330328 4.470799 3.733614 47 H 8.292496 8.728671 10.401761 8.662122 6.866061 48 H 7.060293 7.842012 8.699445 6.851988 6.152615 16 17 18 19 20 16 C 0.000000 17 C 2.371387 0.000000 18 C 6.658798 6.784744 0.000000 19 C 1.384984 2.785671 8.016608 0.000000 20 C 2.757911 1.391155 8.124791 2.427398 0.000000 21 C 3.403837 4.133134 6.930172 4.116996 4.748063 22 C 6.651583 7.238614 1.376699 8.012949 8.518740 23 C 2.366351 2.385771 8.641353 1.387418 1.386578 24 C 7.944217 7.779028 1.463938 9.289358 9.146680 25 C 4.564871 4.130451 7.421249 5.154245 4.761607 26 C 9.128470 9.108978 2.503351 10.493866 10.478754 27 C 8.197067 7.620743 2.482414 9.482498 8.978331 28 C 10.340394 10.122588 3.772434 11.694876 11.500827 29 C 9.524715 8.800661 3.759364 10.792625 10.145789 30 C 10.527481 9.992920 4.270622 11.839887 11.358315 31 C 11.876596 11.217918 5.693944 13.173471 12.571420 32 H 2.773131 3.860987 4.307585 4.004580 4.835184 33 H 4.134314 4.467410 3.706164 5.457830 5.719600 34 H 2.952972 4.200665 4.731955 4.238190 5.203209 35 H 4.535634 3.772274 4.083079 5.550858 4.927255 36 H 3.346309 2.965632 5.332287 4.128885 3.810927 37 H 4.556084 4.595893 4.279713 5.519866 5.548964 38 H 3.972033 2.851418 4.938514 5.018625 4.163369 39 H 3.352953 1.084766 6.557218 3.870399 2.148454 40 H 2.153593 3.868380 8.683114 1.082763 3.412903 41 H 3.841499 2.165411 8.881831 3.402289 1.083681 42 H 3.312151 4.627830 7.166251 3.957078 5.129868 43 H 7.564671 8.270092 2.221509 8.918153 9.539131 44 H 5.445394 4.659043 8.154839 5.909775 5.173627 45 H 9.213001 9.462540 2.733567 10.588048 10.813306 46 H 7.468582 6.701812 2.674888 8.701834 8.038009 47 H 11.253523 11.134289 4.647504 12.619961 12.514251 48 H 9.895183 8.922883 4.629029 11.103671 10.227292 21 22 23 24 25 21 C 0.000000 22 C 6.830325 0.000000 23 C 4.718186 8.831618 0.000000 24 C 8.037154 2.531810 9.800587 0.000000 25 C 2.088065 7.664426 5.218307 8.253056 0.000000 26 C 9.001039 3.009719 11.081895 1.404592 9.278175 27 C 8.388298 3.777968 9.801008 1.404117 8.295659 28 C 10.127746 4.392404 12.198773 2.426372 10.211142 29 C 9.585426 4.954259 11.042623 2.426711 9.323474 30 C 10.401999 5.209813 12.189812 2.806785 10.239333 31 C 11.676812 6.608704 13.463510 4.230119 11.380164 32 H 4.769465 4.221943 4.865569 5.680416 5.927329 33 H 3.260391 3.776991 6.106870 4.782134 3.893763 34 H 2.649395 4.436611 5.190266 6.044708 4.135101 35 H 6.312077 4.900049 5.683991 4.864092 6.504673 36 H 5.951794 5.809887 4.295742 6.360693 6.448775 37 H 6.866789 4.713893 5.932365 5.287759 7.530634 38 H 3.742310 5.586233 5.061256 5.687065 3.228255 39 H 4.617570 7.200778 3.373368 7.384309 4.191795 40 H 4.583437 8.533593 2.162864 10.017135 5.864065 41 H 5.572995 9.382787 2.144957 9.805297 5.257364 42 H 1.081380 6.872767 4.818404 8.381502 3.149143 43 H 7.542576 1.080722 9.799891 2.938045 8.438580 44 H 3.132647 8.506432 5.762029 8.861402 1.081015 45 H 9.010493 2.702334 11.296831 2.164340 9.494447 46 H 7.865945 4.051522 8.921647 2.148224 7.688643 47 H 10.925266 5.048724 13.175254 3.409704 11.058878 48 H 10.020454 5.899680 11.222495 3.410427 9.568384 26 27 28 29 30 26 C 0.000000 27 C 2.414985 0.000000 28 C 1.383350 2.789188 0.000000 29 C 2.789043 1.384551 2.428110 0.000000 30 C 2.413480 2.413525 1.404939 1.403671 0.000000 31 C 3.714509 3.715062 2.451254 2.450626 1.423334 32 H 6.801220 6.138671 8.068892 7.516838 8.390539 33 H 5.760796 5.243771 6.909005 6.482927 7.231153 34 H 6.991034 6.638386 8.256153 7.959263 8.694000 35 H 6.241226 4.594040 7.169154 5.784613 6.981483 36 H 7.688165 6.282369 8.735081 7.521221 8.669909 37 H 6.517416 5.368475 7.579601 6.612922 7.628815 38 H 6.937473 5.499546 7.841890 6.597580 7.700487 39 H 8.742417 7.052942 9.650194 8.143153 9.390846 40 H 11.165575 10.312495 12.413248 11.648727 12.643750 41 H 11.164422 9.502986 12.112407 10.592756 11.859808 42 H 9.288200 8.872641 10.489862 10.122903 10.879584 43 H 2.893161 4.318174 4.226106 5.310360 5.280266 44 H 9.886168 8.773020 10.721150 9.699467 10.642129 45 H 1.085494 3.404525 2.130738 3.874487 3.391290 46 H 3.394395 1.084466 3.873587 2.145969 3.399665 47 H 2.146005 3.873951 1.084773 3.410576 2.159826 48 H 3.873981 2.147659 3.410615 1.084952 2.158308 31 32 33 34 35 31 C 0.000000 32 H 9.785787 0.000000 33 H 8.557879 3.311118 0.000000 34 H 10.070437 2.563641 1.776541 0.000000 35 H 8.214864 3.060470 4.288559 4.715197 0.000000 36 H 9.939422 2.495492 4.742074 4.512633 1.773247 37 H 8.919236 2.487941 4.912431 4.842228 1.770574 38 H 8.888087 4.030887 2.563400 3.494605 3.464495 39 H 10.549360 4.311302 4.501207 4.653846 3.449811 40 H 14.002727 4.538023 6.138734 4.708803 6.434582 41 H 13.010029 5.810580 6.568086 6.206087 5.478701 42 H 12.198246 4.674391 3.654348 2.543586 6.693815 43 H 6.607620 5.158591 4.582687 5.190206 5.965697 44 H 11.700733 6.869590 4.782112 5.187145 7.118566 45 H 4.579915 6.829397 5.837561 6.899756 6.740588 46 H 4.593703 5.574861 4.869482 6.224012 3.670414 47 H 2.674487 8.945991 7.736328 9.044272 8.209929 48 H 2.673208 8.048529 7.052435 8.559663 5.966757 36 37 38 39 40 36 H 0.000000 37 H 1.770995 0.000000 38 H 3.970533 4.805201 0.000000 39 H 3.118596 4.646424 2.378874 0.000000 40 H 4.942287 6.184071 5.995521 4.953081 0.000000 41 H 4.477997 6.243710 4.715284 2.499347 4.300323 42 H 6.159592 6.978759 4.552671 5.276181 4.186132 43 H 6.856775 5.697144 6.557521 8.251664 9.373419 44 H 7.141586 8.292649 3.749846 4.559471 6.648284 45 H 8.030107 6.807592 7.366920 9.206957 11.173960 46 H 5.408761 4.669089 4.714309 6.083169 9.579975 47 H 9.739950 8.533710 8.824772 10.687733 13.301863 48 H 7.738155 6.964175 6.783719 8.165780 12.013588 41 42 43 44 45 41 H 0.000000 42 H 6.043933 0.000000 43 H 10.421942 7.519657 0.000000 44 H 5.467153 4.165629 9.282395 0.000000 45 H 11.573476 9.185407 2.214935 10.175879 0.000000 46 H 8.513500 8.399553 4.799759 8.142376 4.297876 47 H 13.148610 11.246823 4.669180 11.573671 2.454360 48 H 10.569064 10.634129 6.335721 9.846671 4.959404 46 47 48 46 H 0.000000 47 H 4.958358 0.000000 48 H 2.478939 4.305917 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2936058 0.0604931 0.0594073 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6754990595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000032 -0.000159 0.000041 Rot= 1.000000 -0.000118 0.000002 -0.000006 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 3.11D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1626 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3549. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3341 1632. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990602 A.U. after 8 cycles NFock= 8 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 0.000032795 -0.000024212 0.000034980 2 9 -0.000002715 0.000007110 -0.000006696 3 9 -0.000049079 -0.000006587 -0.000025725 4 8 -0.000046830 -0.000022108 -0.000007302 5 7 -0.000032260 0.000046189 0.000054684 6 7 -0.000006112 0.000031291 -0.000013096 7 7 0.000009067 0.000009693 -0.000013531 8 7 -0.000062987 0.000029332 0.000022499 9 7 0.000037167 -0.000003478 0.000016808 10 6 -0.000018945 -0.000011130 -0.000009843 11 6 -0.000001636 0.000008590 0.000050648 12 6 -0.000003488 -0.000039657 -0.000043116 13 6 0.000040338 -0.000010749 0.000025090 14 6 0.000003772 0.000029388 0.000029141 15 6 -0.000003636 -0.000003398 -0.000087291 16 6 0.000041072 0.000013922 -0.000011562 17 6 0.000010236 0.000010425 0.000007506 18 6 0.000064962 0.000005672 0.000008453 19 6 -0.000065326 -0.000011056 -0.000041845 20 6 0.000006341 0.000014981 -0.000016318 21 6 0.000009480 -0.000040706 -0.000048143 22 6 -0.000059741 -0.000009334 -0.000009882 23 6 0.000066431 0.000002080 0.000070885 24 6 -0.000035304 -0.000006384 -0.000018236 25 6 0.000058964 -0.000045410 0.000012955 26 6 -0.000021865 -0.000000067 0.000007245 27 6 -0.000005406 -0.000014718 0.000077569 28 6 0.000027573 0.000003458 -0.000029713 29 6 0.000024835 0.000010303 -0.000047053 30 6 0.000011815 -0.000011145 0.000063306 31 6 -0.000045385 0.000020757 -0.000048193 32 1 0.000021049 0.000005700 -0.000014046 33 1 0.000002786 0.000004681 -0.000003468 34 1 -0.000002121 -0.000006083 0.000005872 35 1 -0.000001900 -0.000008085 -0.000012185 36 1 -0.000010426 0.000002752 -0.000017161 37 1 -0.000001517 -0.000008889 -0.000001802 38 1 0.000028393 0.000007902 0.000022970 39 1 -0.000012877 0.000001196 -0.000013311 40 1 0.000010807 0.000000474 0.000000367 41 1 0.000004189 0.000004975 0.000004375 42 1 0.000005482 0.000017014 0.000013940 43 1 -0.000007097 -0.000010604 -0.000001526 44 1 -0.000003923 -0.000000446 0.000010469 45 1 -0.000002025 0.000003093 -0.000001595 46 1 -0.000007835 0.000002520 -0.000008163 47 1 -0.000008350 -0.000002302 -0.000006143 48 1 0.000001234 0.000003050 0.000017183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087291 RMS 0.000027016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063501 RMS 0.000014942 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -9.27D-07 DEPred=-5.80D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.01D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00123 0.00362 0.00471 0.00612 0.00700 Eigenvalues --- 0.00980 0.01055 0.01292 0.01517 0.01601 Eigenvalues --- 0.01706 0.01757 0.01803 0.01840 0.01969 Eigenvalues --- 0.02034 0.02045 0.02117 0.02126 0.02142 Eigenvalues --- 0.02171 0.02172 0.02179 0.02190 0.02208 Eigenvalues --- 0.02213 0.02230 0.02240 0.02257 0.02261 Eigenvalues --- 0.02272 0.02337 0.02436 0.02458 0.02496 Eigenvalues --- 0.02730 0.02807 0.03911 0.04934 0.05125 Eigenvalues --- 0.05409 0.05637 0.05676 0.05742 0.05973 Eigenvalues --- 0.06732 0.07481 0.08508 0.09292 0.12815 Eigenvalues --- 0.15091 0.15949 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16017 0.16036 0.16141 0.16248 0.17031 Eigenvalues --- 0.17617 0.18938 0.20045 0.21997 0.22221 Eigenvalues --- 0.22450 0.22806 0.23216 0.23439 0.23940 Eigenvalues --- 0.24240 0.24477 0.24781 0.24883 0.25001 Eigenvalues --- 0.25021 0.25333 0.25500 0.26208 0.27251 Eigenvalues --- 0.27778 0.28119 0.28984 0.29299 0.29987 Eigenvalues --- 0.31160 0.32523 0.33134 0.33295 0.34316 Eigenvalues --- 0.34362 0.34524 0.34608 0.34864 0.35279 Eigenvalues --- 0.35345 0.35386 0.35394 0.35462 0.35533 Eigenvalues --- 0.35649 0.35776 0.35878 0.35956 0.36310 Eigenvalues --- 0.36922 0.39565 0.41431 0.42117 0.42253 Eigenvalues --- 0.42924 0.43124 0.44604 0.45122 0.46152 Eigenvalues --- 0.46730 0.46909 0.47040 0.47114 0.47531 Eigenvalues --- 0.47694 0.48223 0.48547 0.51308 0.52032 Eigenvalues --- 0.52865 0.53614 0.54987 0.57820 0.60982 Eigenvalues --- 0.62380 0.65728 1.22885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.21450536D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16061 -0.48730 -0.86207 0.43558 -0.18924 RFO-DIIS coefs: -0.21265 0.05792 0.01600 0.08114 0.00000 Iteration 1 RMS(Cart)= 0.00415714 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00001289 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 3.31760 0.00003 0.00068 -0.00025 0.00043 3.31803 R2 3.23233 -0.00004 -0.00026 0.00006 -0.00021 3.23212 R3 2.56440 -0.00001 0.00015 -0.00006 0.00009 2.56449 R4 2.54001 0.00005 -0.00016 0.00012 -0.00005 2.53996 R5 2.66887 -0.00003 -0.00021 0.00007 -0.00014 2.66872 R6 1.84056 -0.00000 -0.00006 0.00003 -0.00003 1.84053 R7 2.57202 -0.00001 -0.00010 0.00004 -0.00007 2.57195 R8 2.73786 0.00002 -0.00023 0.00015 -0.00009 2.73777 R9 2.54294 -0.00001 0.00027 -0.00013 0.00014 2.54308 R10 2.45929 0.00001 0.00001 -0.00002 -0.00000 2.45929 R11 2.60387 0.00003 0.00026 -0.00011 0.00016 2.60403 R12 2.50950 -0.00003 -0.00001 -0.00002 -0.00003 2.50947 R13 2.50456 0.00001 0.00002 -0.00002 -0.00000 2.50456 R14 2.56169 0.00003 0.00018 -0.00007 0.00011 2.56180 R15 2.21000 0.00003 0.00014 -0.00007 0.00008 2.21007 R16 2.94486 -0.00002 0.00051 -0.00033 0.00018 2.94504 R17 2.92154 -0.00002 0.00002 -0.00003 -0.00002 2.92153 R18 2.89048 -0.00005 0.00019 -0.00026 -0.00007 2.89042 R19 2.88159 -0.00002 0.00001 -0.00005 -0.00004 2.88155 R20 2.83748 -0.00002 -0.00005 -0.00003 -0.00008 2.83740 R21 2.07098 -0.00002 -0.00025 0.00013 -0.00012 2.07086 R22 2.06686 0.00000 -0.00004 0.00004 -0.00001 2.06686 R23 2.06105 0.00001 -0.00017 0.00009 -0.00007 2.06097 R24 2.63650 -0.00002 -0.00013 0.00001 -0.00012 2.63638 R25 2.63921 0.00000 0.00041 -0.00021 0.00020 2.63941 R26 2.06165 0.00000 0.00012 -0.00007 0.00006 2.06171 R27 2.06536 0.00001 -0.00011 0.00008 -0.00002 2.06533 R28 2.06385 0.00001 -0.00005 0.00005 -0.00000 2.06384 R29 2.61724 0.00003 -0.00008 0.00009 0.00001 2.61725 R30 2.62890 -0.00001 -0.00019 0.00008 -0.00011 2.62879 R31 2.04991 -0.00000 -0.00005 0.00003 -0.00002 2.04989 R32 2.60158 0.00000 -0.00008 0.00005 -0.00004 2.60155 R33 2.76644 -0.00003 -0.00004 -0.00003 -0.00007 2.76637 R34 2.62184 -0.00004 0.00006 -0.00008 -0.00002 2.62182 R35 2.04613 -0.00001 0.00002 -0.00002 -0.00000 2.04612 R36 2.62025 0.00001 0.00020 -0.00008 0.00013 2.62038 R37 2.04786 -0.00001 0.00006 -0.00004 0.00002 2.04788 R38 2.04351 -0.00000 -0.00011 0.00006 -0.00005 2.04346 R39 2.04227 -0.00000 -0.00003 -0.00000 -0.00003 2.04224 R40 2.65429 0.00000 0.00017 -0.00010 0.00007 2.65437 R41 2.65340 -0.00004 0.00024 -0.00020 0.00004 2.65344 R42 2.04282 -0.00000 -0.00007 0.00003 -0.00004 2.04278 R43 2.61415 0.00003 0.00002 0.00003 0.00006 2.61421 R44 2.05129 -0.00000 -0.00017 0.00009 -0.00007 2.05121 R45 2.61642 0.00003 -0.00013 0.00011 -0.00001 2.61641 R46 2.04934 0.00001 -0.00005 0.00005 0.00000 2.04935 R47 2.65495 -0.00002 0.00019 -0.00014 0.00005 2.65500 R48 2.04992 -0.00001 -0.00007 0.00002 -0.00005 2.04987 R49 2.65255 -0.00000 0.00015 -0.00008 0.00007 2.65262 R50 2.05026 -0.00002 -0.00004 -0.00001 -0.00005 2.05021 R51 2.68971 0.00001 -0.00030 0.00019 -0.00011 2.68960 A1 1.55803 -0.00000 -0.00007 -0.00000 -0.00008 1.55796 A2 1.86414 0.00000 0.00012 -0.00002 0.00010 1.86424 A3 2.09154 -0.00005 -0.00031 0.00003 -0.00028 2.09126 A4 1.91219 0.00001 0.00002 -0.00001 0.00001 1.91220 A5 2.26721 0.00004 0.00021 -0.00007 0.00014 2.26735 A6 1.95075 -0.00001 -0.00005 0.00002 -0.00003 1.95073 A7 1.78028 -0.00001 -0.00005 -0.00002 -0.00008 1.78021 A8 1.78557 -0.00004 -0.00015 -0.00001 -0.00017 1.78540 A9 1.86455 -0.00002 -0.00009 0.00005 -0.00004 1.86451 A10 1.89837 0.00001 -0.00016 0.00020 0.00003 1.89840 A11 1.93307 0.00000 -0.00002 -0.00001 -0.00002 1.93305 A12 1.92275 0.00001 -0.00025 0.00009 -0.00017 1.92258 A13 1.91517 0.00002 -0.00004 -0.00002 -0.00007 1.91510 A14 1.92888 -0.00002 0.00055 -0.00029 0.00025 1.92914 A15 1.93834 -0.00001 0.00024 -0.00015 0.00008 1.93842 A16 1.95787 -0.00000 -0.00005 -0.00002 -0.00007 1.95780 A17 1.84949 0.00001 -0.00024 0.00015 -0.00009 1.84940 A18 1.92965 0.00002 -0.00026 0.00020 -0.00005 1.92960 A19 1.90643 -0.00001 0.00018 -0.00011 0.00007 1.90650 A20 1.87880 -0.00000 0.00014 -0.00008 0.00006 1.87886 A21 1.93248 -0.00001 -0.00017 0.00009 -0.00008 1.93240 A22 1.90001 -0.00000 -0.00039 0.00020 -0.00018 1.89983 A23 1.87560 0.00001 0.00056 -0.00031 0.00025 1.87585 A24 1.89793 0.00001 -0.00046 0.00023 -0.00023 1.89770 A25 1.95728 -0.00000 0.00065 -0.00032 0.00033 1.95761 A26 1.89956 0.00000 -0.00021 0.00012 -0.00009 1.89947 A27 2.14026 -0.00000 0.00030 -0.00019 0.00011 2.14037 A28 2.11314 0.00001 -0.00009 0.00007 -0.00001 2.11312 A29 2.02975 -0.00000 -0.00021 0.00011 -0.00010 2.02966 A30 1.92642 0.00002 0.00022 -0.00007 0.00016 1.92658 A31 1.93249 0.00000 0.00010 -0.00004 0.00007 1.93256 A32 1.92706 -0.00000 -0.00022 0.00011 -0.00011 1.92695 A33 1.89499 -0.00001 0.00002 -0.00005 -0.00003 1.89496 A34 1.89182 -0.00001 -0.00008 0.00003 -0.00005 1.89177 A35 1.88999 -0.00000 -0.00005 0.00001 -0.00004 1.88995 A36 1.98687 0.00000 -0.00009 0.00006 -0.00003 1.98684 A37 2.11219 -0.00006 -0.00011 -0.00010 -0.00021 2.11198 A38 2.18411 0.00006 0.00020 0.00004 0.00025 2.18436 A39 2.07745 -0.00001 -0.00006 -0.00003 -0.00009 2.07736 A40 2.04539 -0.00000 -0.00021 0.00013 -0.00008 2.04531 A41 2.16027 0.00001 0.00026 -0.00009 0.00017 2.16044 A42 2.13356 -0.00001 0.00003 -0.00005 -0.00002 2.13354 A43 2.05722 0.00002 0.00001 0.00005 0.00006 2.05728 A44 2.09239 -0.00002 -0.00003 0.00000 -0.00003 2.09235 A45 2.00124 -0.00001 0.00000 -0.00005 -0.00004 2.00120 A46 2.08209 -0.00001 0.00021 -0.00014 0.00007 2.08215 A47 2.19985 0.00002 -0.00021 0.00018 -0.00002 2.19983 A48 2.04548 -0.00001 -0.00008 -0.00000 -0.00008 2.04540 A49 2.11290 -0.00000 0.00005 -0.00004 0.00001 2.11291 A50 2.12481 0.00002 0.00002 0.00004 0.00007 2.12488 A51 2.06620 0.00001 0.00005 0.00000 0.00006 2.06626 A52 2.12210 -0.00000 0.00002 -0.00002 -0.00000 2.12210 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3.13987 0.00000 0.00030 -0.00032 -0.00002 3.13985 D24 -0.00447 -0.00000 0.00008 -0.00023 -0.00015 -0.00462 D25 3.12856 0.00000 -0.00001 -0.00001 -0.00002 3.12854 D26 0.01803 0.00000 0.00019 -0.00017 0.00003 0.01805 D27 -3.13334 -0.00001 -0.00067 0.00019 -0.00048 -3.13382 D28 -0.00826 -0.00000 -0.00018 0.00025 0.00008 -0.00818 D29 -3.14109 -0.00000 -0.00008 0.00003 -0.00005 -3.14114 D30 -0.95238 -0.00000 0.00004 0.00010 0.00014 -0.95224 D31 1.21687 0.00000 -0.00016 0.00024 0.00008 1.21695 D32 -3.02073 0.00000 -0.00016 0.00022 0.00006 -3.02067 D33 -3.01155 -0.00001 0.00043 -0.00021 0.00021 -3.01134 D34 -0.84230 -0.00001 0.00023 -0.00008 0.00016 -0.84215 D35 1.20329 -0.00000 0.00023 -0.00009 0.00014 1.20343 D36 1.14415 -0.00000 -0.00006 0.00011 0.00005 1.14420 D37 -2.96979 0.00000 -0.00025 0.00025 -0.00001 -2.96979 D38 -0.92420 0.00000 -0.00026 0.00023 -0.00002 -0.92422 D39 1.28229 -0.00001 0.00007 0.00012 0.00020 1.28249 D40 -0.80450 0.00000 0.00094 -0.00033 0.00061 -0.80388 D41 -2.90606 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-0.00010 0.00078 1.02204 D60 -3.13445 0.00000 0.00084 -0.00012 0.00072 -3.13373 D61 1.04990 0.00000 0.00060 0.00001 0.00061 1.05052 D62 -1.04309 0.00001 0.00074 -0.00005 0.00069 -1.04240 D63 1.77415 0.00002 0.00134 0.00023 0.00157 1.77572 D64 -1.36349 0.00002 0.00109 0.00072 0.00180 -1.36169 D65 -2.33497 0.00001 0.00142 0.00017 0.00159 -2.33338 D66 0.81057 0.00001 0.00116 0.00066 0.00182 0.81239 D67 -0.25384 0.00001 0.00157 0.00010 0.00168 -0.25216 D68 2.89171 0.00001 0.00132 0.00059 0.00191 2.89362 D69 -0.00002 0.00000 0.00122 -0.00060 0.00062 0.00060 D70 3.12842 -0.00000 0.00097 -0.00045 0.00051 3.12894 D71 -3.13185 0.00001 0.00060 -0.00021 0.00040 -3.13145 D72 -0.00340 0.00000 0.00035 -0.00007 0.00028 -0.00312 D73 -3.13121 0.00000 -0.00088 0.00049 -0.00039 -3.13160 D74 0.01641 0.00000 -0.00100 0.00050 -0.00050 0.01591 D75 0.00077 -0.00000 -0.00027 0.00011 -0.00016 0.00061 D76 -3.13479 -0.00000 -0.00040 0.00012 -0.00027 -3.13506 D77 3.13259 -0.00001 -0.00033 0.00008 -0.00025 3.13235 D78 -0.00702 -0.00000 -0.00021 0.00008 -0.00012 -0.00715 D79 0.00393 -0.00000 -0.00008 -0.00006 -0.00014 0.00379 D80 -3.13569 -0.00000 0.00004 -0.00006 -0.00001 -3.13570 D81 0.00111 -0.00000 -0.00007 -0.00003 -0.00010 0.00101 D82 -3.14036 0.00000 0.00026 -0.00015 0.00011 -3.14025 D83 3.13656 -0.00000 0.00006 -0.00004 0.00002 3.13657 D84 -0.00491 -0.00000 0.00039 -0.00016 0.00022 -0.00469 D85 0.00427 0.00000 -0.00005 -0.00005 -0.00010 0.00417 D86 3.13443 -0.00000 -0.00124 -0.00002 -0.00126 3.13317 D87 -3.13359 0.00000 -0.00009 0.00020 0.00010 -3.13349 D88 -0.00344 -0.00000 -0.00129 0.00023 -0.00106 -0.00449 D89 -3.13843 -0.00001 -0.00762 -0.00008 -0.00770 3.13706 D90 0.00284 -0.00001 -0.00754 -0.00014 -0.00768 -0.00485 D91 -0.00072 -0.00001 -0.00757 -0.00034 -0.00791 -0.00863 D92 3.14055 -0.00001 -0.00749 -0.00040 -0.00790 3.13265 D93 3.14124 -0.00000 -0.00018 0.00007 -0.00012 3.14112 D94 -0.00182 -0.00000 -0.00029 0.00015 -0.00014 -0.00196 D95 -0.00235 -0.00000 -0.00031 0.00006 -0.00024 -0.00259 D96 3.13778 -0.00000 -0.00041 0.00015 -0.00027 3.13751 D97 3.13954 0.00000 0.00025 -0.00002 0.00023 3.13977 D98 -0.00058 0.00000 0.00036 -0.00011 0.00026 -0.00032 D99 -0.00217 0.00000 -0.00007 0.00010 0.00003 -0.00215 D100 3.14089 0.00000 0.00004 0.00001 0.00006 3.14095 D101 3.14034 -0.00000 -0.00041 -0.00006 -0.00047 3.13988 D102 -0.00098 -0.00000 -0.00117 0.00000 -0.00117 -0.00215 D103 -0.00093 -0.00000 -0.00048 -0.00000 -0.00048 -0.00141 D104 3.14093 -0.00000 -0.00124 0.00006 -0.00118 3.13975 D105 -3.13998 0.00000 0.00038 0.00004 0.00042 -3.13956 D106 0.00171 0.00000 0.00021 0.00007 0.00028 0.00199 D107 0.00130 0.00000 0.00045 -0.00002 0.00043 0.00173 D108 -3.14020 0.00000 0.00028 0.00001 0.00029 -3.13990 D109 -0.00009 0.00000 0.00017 0.00003 0.00021 0.00012 D110 -3.14125 -0.00000 -0.00016 0.00004 -0.00013 -3.14138 D111 3.14124 0.00000 0.00093 -0.00003 0.00090 -3.14105 D112 0.00008 0.00000 0.00059 -0.00003 0.00056 0.00064 D113 -0.00065 -0.00000 -0.00012 0.00001 -0.00010 -0.00075 D114 3.14092 -0.00000 -0.00015 0.00001 -0.00014 3.14077 D115 3.14084 -0.00000 0.00006 -0.00002 0.00003 3.14088 D116 -0.00077 0.00000 0.00002 -0.00003 -0.00001 -0.00078 D117 0.00076 -0.00000 0.00017 -0.00004 0.00013 0.00089 D118 -3.14062 -0.00000 0.00006 -0.00006 0.00000 -3.14062 D119 -3.14127 0.00000 0.00050 -0.00004 0.00046 -3.14081 D120 0.00054 0.00000 0.00040 -0.00006 0.00033 0.00087 D121 -0.00039 -0.00000 -0.00020 0.00002 -0.00018 -0.00057 D122 3.14099 0.00000 -0.00009 0.00004 -0.00005 3.14094 D123 3.14123 -0.00000 -0.00016 0.00003 -0.00014 3.14109 D124 -0.00058 0.00000 -0.00006 0.00004 -0.00001 -0.00059 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.028542 0.000006 NO RMS Displacement 0.004158 0.000004 NO Predicted change in Energy=-5.441072D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762386 -1.445159 2.592501 2 9 0 -3.564299 -1.045502 1.717770 3 9 0 -6.944170 -0.999559 -1.529758 4 8 0 -0.807309 0.403361 -1.191214 5 7 0 -2.262021 1.997275 0.870820 6 7 0 1.601770 -1.022647 0.196577 7 7 0 -2.037263 2.792512 -0.210591 8 7 0 -3.945326 3.408563 0.852394 9 7 0 8.796678 0.575682 -1.740032 10 6 0 -1.524354 -0.142683 -0.103984 11 6 0 -0.841518 -1.497612 0.251912 12 6 0 -1.431119 0.831425 1.092909 13 6 0 -2.985522 -0.385438 -0.485503 14 6 0 -0.758096 -2.406733 -0.969443 15 6 0 0.517947 -1.304717 0.859455 16 6 0 -3.939956 -0.823985 0.432684 17 6 0 -3.436766 -0.163567 -1.788565 18 6 0 2.691304 -0.892388 1.030130 19 6 0 -5.271444 -1.037478 0.116844 20 6 0 -4.762285 -0.365176 -2.159375 21 6 0 -3.405428 2.370296 1.474550 22 6 0 2.418996 -1.085184 2.365767 23 6 0 -5.657968 -0.800184 -1.194333 24 6 0 3.999903 -0.577079 0.454670 25 6 0 -3.076077 3.618573 -0.166470 26 6 0 5.140437 -0.428485 1.260953 27 6 0 4.133068 -0.417019 -0.933947 28 6 0 6.372060 -0.132416 0.704908 29 6 0 5.360285 -0.121010 -1.502521 30 6 0 6.492926 0.023811 -0.686102 31 6 0 7.757651 0.327282 -1.264112 32 1 0 -1.480034 -1.967281 1.008614 33 1 0 -0.391843 1.153931 1.203131 34 1 0 -1.757216 0.369639 2.025575 35 1 0 -0.119303 -1.960015 -1.732782 36 1 0 -1.750019 -2.570809 -1.397998 37 1 0 -0.339021 -3.376943 -0.694060 38 1 0 -1.069809 1.338727 -1.260495 39 1 0 -2.714561 0.171997 -2.525119 40 1 0 -5.976525 -1.373545 0.866705 41 1 0 -5.100674 -0.190852 -3.174011 42 1 0 -3.787905 1.867351 2.352094 43 1 0 3.093048 -1.045906 3.209592 44 1 0 -3.198007 4.404575 -0.898511 45 1 0 5.066678 -0.544972 2.337616 46 1 0 3.254381 -0.529431 -1.559523 47 1 0 7.245837 -0.020233 1.337840 48 1 0 5.452081 -0.000176 -2.576782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432277 0.000000 3 F 8.751147 4.687438 0.000000 4 O 4.494159 4.261735 6.304273 0.000000 5 N 4.895056 3.416393 6.055271 2.984750 0.000000 6 N 2.573622 5.385426 8.718593 3.124600 4.950092 7 N 5.801139 4.558593 6.340169 2.860499 1.361017 8 N 6.982058 4.553323 5.839456 4.801534 2.196723 9 N 9.349037 12.937480 15.820869 9.621198 11.451301 10 C 3.767845 2.880146 5.669345 1.412228 2.464510 11 C 2.837889 3.125169 6.376893 2.386940 3.822971 12 C 3.499010 2.909254 6.373744 2.406159 1.448767 13 C 4.964266 2.371725 4.139868 2.421744 2.835558 14 C 3.990481 4.116897 6.368799 2.819261 5.004362 15 C 1.755826 4.179549 7.841215 2.979778 4.316422 16 C 5.211783 1.357068 3.592674 3.735893 3.311636 17 C 6.202346 3.617798 3.614934 2.755409 3.622374 18 C 2.543085 6.295146 9.970299 4.342076 5.736807 19 C 6.534691 2.340379 2.347498 4.869861 4.339912 20 C 7.366727 4.114640 2.357855 4.143648 4.584166 21 C 5.760050 3.428129 5.736243 4.210149 1.345740 22 C 1.710365 6.018413 10.141564 5.027616 5.800719 23 C 7.481781 3.594993 1.344089 4.997742 4.860359 24 C 3.975601 7.683228 11.130551 5.174889 6.783227 25 C 6.927272 5.053941 6.176394 4.066325 2.089801 26 C 4.687640 8.738525 12.415793 6.486969 7.799544 27 C 4.985419 8.165540 11.108534 5.014631 7.069876 28 C 6.062569 10.029499 13.530250 7.444842 8.894406 29 C 6.297877 9.532742 12.335810 6.197668 8.259505 30 C 6.763594 10.395663 13.502393 7.327525 9.108658 31 C 8.182221 11.788244 14.763963 8.565607 10.379818 32 H 2.794594 2.386785 6.102181 3.303294 4.043290 33 H 3.165101 3.894462 7.418840 2.543395 2.078274 34 H 3.156468 2.315797 6.435805 3.354279 2.058515 35 H 4.444156 4.960911 6.895107 2.520356 5.199050 36 H 4.848025 3.914867 5.428203 3.126843 5.126116 37 H 3.968169 4.653489 7.069536 3.841504 5.918529 38 H 5.094363 4.558189 6.328365 0.973969 2.529339 39 H 6.394872 4.495160 4.500320 2.338898 3.881859 40 H 6.956754 2.578907 2.611367 5.840653 5.015973 41 H 8.318739 5.198115 2.599240 4.766294 5.404304 42 H 5.633441 2.989494 5.766277 4.856156 2.130581 43 H 2.443807 6.822449 11.099970 6.056423 6.588442 44 H 7.879801 6.056602 6.605821 4.670206 3.130766 45 H 4.404797 8.667670 12.626310 6.917781 7.894576 46 H 4.928275 7.582966 10.209424 4.183667 6.536168 47 H 6.755718 10.865292 14.509945 8.451550 9.730766 48 H 7.127601 10.041463 12.480467 6.423597 8.682345 6 7 8 9 10 6 N 0.000000 7 N 5.288080 0.000000 8 N 7.129937 2.269397 0.000000 9 N 7.620486 11.163682 13.308063 0.000000 10 C 3.261492 2.981579 4.403079 10.474560 0.000000 11 C 2.489640 4.477597 5.836502 10.057893 1.558448 12 C 3.665981 2.431540 3.608424 10.615969 1.546005 13 C 4.681294 3.327784 4.135896 11.887718 1.529542 14 C 2.973930 5.407798 6.877150 10.039039 2.542065 15 C 1.301400 4.945845 6.491214 8.878661 2.539593 16 C 5.550309 4.136797 4.253310 12.996215 2.566576 17 C 5.483215 3.631393 4.471399 12.255855 2.548640 18 C 1.377992 6.121864 7.910412 6.863281 4.429452 19 C 6.873693 5.023542 4.697542 14.281538 3.858770 20 C 6.817916 4.603749 4.896864 13.598034 3.841657 21 C 6.182015 2.211299 1.325355 12.745413 3.513584 22 C 2.318869 6.444563 7.936539 7.764720 4.747419 23 C 7.395128 5.194682 4.983551 14.530230 4.325267 24 C 2.452791 6.945796 8.897763 5.399502 5.569400 25 C 6.599620 1.327953 1.355648 12.357087 4.069250 26 C 3.742738 8.003727 9.871218 4.835531 6.809124 27 C 2.837665 6.992661 9.115182 4.835751 5.724554 28 C 4.879199 8.950423 10.909113 3.515381 7.937744 29 C 4.222123 8.054900 10.227312 3.514340 7.025286 30 C 5.079135 8.980865 11.080642 2.592798 8.040110 31 C 6.469219 10.155176 12.285502 1.169521 9.366023 32 H 3.324041 4.944958 5.916230 10.937665 2.137522 33 H 3.118515 2.718633 4.222987 9.665687 2.161559 34 H 4.070194 3.308954 3.924186 11.207449 2.202661 35 H 2.750123 5.346227 7.081187 9.269549 2.815998 36 H 4.021687 5.500696 6.755481 11.011367 2.760651 37 H 3.178460 6.417160 7.838370 10.008911 3.494802 38 H 3.851815 2.037587 4.125181 9.907561 1.933573 39 H 5.240755 3.561302 4.837121 11.545039 2.716157 40 H 7.615954 5.833900 5.195626 15.127528 4.720073 41 H 7.548212 5.202577 5.522911 13.992150 4.713539 42 H 6.484361 3.238522 2.156204 13.296075 3.898232 43 H 3.361950 7.263002 8.656638 7.723970 5.754651 44 H 7.327470 2.102215 2.148533 12.619075 4.910187 45 H 4.100952 8.252160 9.952514 5.638792 7.040238 46 H 2.461356 6.391902 8.553415 5.654283 5.010437 47 H 5.844896 9.822684 11.714710 3.497644 8.888763 48 H 4.854056 8.335960 10.568349 3.495439 7.403086 11 12 13 14 15 11 C 0.000000 12 C 2.545450 0.000000 13 C 2.525364 2.527511 0.000000 14 C 1.524851 3.897682 3.046516 0.000000 15 C 1.501486 2.901114 3.863713 2.487487 0.000000 16 C 3.175967 3.077424 1.395111 3.820378 4.504013 17 C 3.560693 3.649044 1.396717 3.588597 4.894281 18 C 3.667799 4.468763 5.897499 4.264961 2.218699 19 C 4.455807 4.381050 2.452227 4.839958 5.842939 20 C 4.740161 4.806856 2.441135 4.649454 6.154422 21 C 4.798874 2.532127 3.407668 5.983434 5.410816 22 C 3.907612 4.485192 6.150464 4.792080 2.435397 23 C 5.077029 5.075418 2.795786 5.161427 6.527980 24 C 4.932327 5.646878 7.051015 5.292852 3.580129 25 C 5.598540 3.472768 4.017722 6.505545 6.181287 26 C 6.159949 6.693352 8.311629 6.609146 4.721906 27 C 5.226896 6.052019 7.132771 5.280502 4.131997 28 C 7.355588 7.872049 9.436390 7.669100 5.972338 29 C 6.590556 7.332569 8.411703 6.553113 5.516188 30 C 7.549084 8.161349 9.489400 7.652787 6.313011 31 C 8.920441 9.499642 10.794904 8.948721 7.719214 32 H 1.095852 2.800403 2.645961 2.151052 2.110253 33 H 2.852666 1.093734 3.456634 4.187189 2.644008 34 H 2.733314 1.090619 2.895581 4.204357 3.056087 35 H 2.162040 4.183004 3.500029 1.091008 2.748671 36 H 2.167793 4.228653 2.671134 1.092928 3.441330 37 H 2.163158 4.700670 3.999570 1.092139 2.727989 38 H 3.222469 2.434423 2.691340 3.769661 3.742051 39 H 3.742697 3.895150 2.131710 3.591341 4.907660 40 H 5.173168 5.057052 3.427962 5.627693 6.494841 41 H 5.620052 5.719903 3.426340 5.350536 7.005601 42 H 4.941147 2.865855 3.710907 6.203237 5.552507 43 H 4.942947 5.335992 7.144156 5.843586 3.495894 44 H 6.458508 4.455901 4.812479 7.235476 7.035252 45 H 6.337544 6.757598 8.534247 6.952034 4.842843 46 H 4.582036 5.553489 6.333296 4.469052 3.733710 47 H 8.292599 8.722092 10.398974 8.664980 6.866095 48 H 7.060680 7.844529 8.701437 6.851375 6.152660 16 17 18 19 20 16 C 0.000000 17 C 2.371350 0.000000 18 C 6.658470 6.784501 0.000000 19 C 1.384990 2.785741 8.016265 0.000000 20 C 2.757807 1.391096 8.124462 2.427428 0.000000 21 C 3.402152 4.131509 6.929123 4.115618 4.746502 22 C 6.651413 7.238632 1.376679 8.012665 8.518575 23 C 2.366287 2.385820 8.641011 1.387405 1.386646 24 C 7.943727 7.778633 1.463901 9.288917 9.146260 25 C 4.565259 4.131086 7.419118 5.155455 4.762901 26 C 9.126663 9.107038 2.503345 10.492241 10.476953 27 C 8.197988 7.622138 2.482390 9.483353 8.979513 28 C 10.338764 10.120842 3.772439 11.693424 11.499215 29 C 9.525422 8.801803 3.759363 10.793328 10.146798 30 C 10.526892 9.992463 4.270504 11.839404 11.357888 31 C 11.875964 11.217439 5.693770 13.172962 12.570990 32 H 2.773092 3.860881 4.307658 4.004321 4.834881 33 H 4.134591 4.467393 3.704476 5.458278 5.719694 34 H 2.954047 4.201531 4.730005 4.239462 5.204248 35 H 4.536209 3.773048 4.083261 5.551283 4.927755 36 H 3.346433 2.965210 5.332753 4.128715 3.810283 37 H 4.555642 4.595623 4.281204 5.519009 5.548256 38 H 3.972646 2.852758 4.936680 5.019676 4.164811 39 H 3.352935 1.084755 6.557140 3.870459 2.148371 40 H 2.153604 3.868448 8.682712 1.082761 3.412968 41 H 3.841402 2.165363 8.881547 3.402303 1.083689 42 H 3.309160 4.625255 7.165465 3.954145 5.127079 43 H 7.564629 8.270343 2.221490 8.917954 9.539154 44 H 5.446136 4.660163 8.152390 5.911517 5.175642 45 H 9.210107 9.459355 2.733609 10.585422 10.810354 46 H 7.470885 6.705054 2.674901 8.703908 8.040754 47 H 11.251101 11.131619 4.647485 12.617763 12.511774 48 H 9.896761 8.925221 4.629011 11.105206 10.229405 21 22 23 24 25 21 C 0.000000 22 C 6.830704 0.000000 23 C 4.716865 8.831358 0.000000 24 C 8.035303 2.531744 9.800177 0.000000 25 C 2.087969 7.663771 5.219969 8.249776 0.000000 26 C 8.995032 3.009668 11.080259 1.404632 9.269699 27 C 8.390405 3.777909 9.801990 1.404140 8.297397 28 C 10.122015 4.392372 12.197320 2.426412 10.202771 29 C 9.586829 4.954237 11.043467 2.426774 9.324255 30 C 10.399607 5.209672 12.189401 2.806705 10.235143 31 C 11.674266 6.608503 13.463093 4.229982 11.375723 32 H 4.768524 4.221657 4.865206 5.680601 5.927053 33 H 3.261120 3.777059 6.107247 4.779542 3.892991 34 H 2.650068 4.435424 5.191547 6.042221 4.135218 35 H 6.311671 4.899632 5.684360 4.864701 6.505112 36 H 5.950330 5.809793 4.295190 6.361520 6.448530 37 H 6.865601 4.713953 5.931371 5.290092 7.530410 38 H 3.741621 5.585417 5.062659 5.684548 3.227957 39 H 4.615969 7.201019 3.373392 7.384056 4.191993 40 H 4.582179 8.533178 2.162891 10.016649 5.865262 41 H 5.571576 9.382665 2.144991 9.804948 5.258898 42 H 1.081353 6.873374 4.815601 8.380060 3.149070 43 H 7.543938 1.080708 9.799756 2.937989 8.438795 44 H 3.132529 8.505509 5.764411 8.857645 1.080995 45 H 9.001125 2.702377 11.294150 2.164377 9.482089 46 H 7.871916 4.051497 8.923936 2.148265 7.695533 47 H 10.917086 5.048678 13.173018 3.409715 11.047433 48 H 10.024364 5.899629 11.224276 3.410474 9.572587 26 27 28 29 30 26 C 0.000000 27 C 2.415060 0.000000 28 C 1.383380 2.789254 0.000000 29 C 2.789205 1.384543 2.428284 0.000000 30 C 2.413467 2.413440 1.404964 1.403706 0.000000 31 C 3.714424 3.714915 2.451168 2.450544 1.423277 32 H 6.801632 6.138711 8.069346 7.516946 8.390745 33 H 5.754434 5.244979 6.903137 6.483287 7.228169 34 H 6.985646 6.638753 8.251142 7.959084 8.691239 35 H 6.242828 4.593651 7.170792 5.784535 6.982313 36 H 7.690120 6.282107 8.737056 7.521228 8.670929 37 H 6.522264 5.368265 7.584371 6.613380 7.631559 38 H 6.931659 5.500836 7.836357 6.598145 7.697655 39 H 8.740475 7.054699 9.648442 8.144611 9.390514 40 H 11.164023 10.313155 12.411855 11.649264 12.643221 41 H 11.162694 9.504264 12.110866 10.593887 11.859484 42 H 9.283142 8.874582 10.485093 10.124278 10.877718 43 H 2.893130 4.318108 4.226088 5.310349 5.280141 44 H 9.876811 8.774604 10.711743 9.700006 10.637218 45 H 1.085454 3.404574 2.130718 3.874609 3.391248 46 H 3.394478 1.084468 3.873654 2.145901 3.399576 47 H 2.145995 3.873989 1.084745 3.410735 2.159896 48 H 3.874117 2.147663 3.410768 1.084926 2.158381 31 32 33 34 35 31 C 0.000000 32 H 9.785965 0.000000 33 H 8.554817 3.311188 0.000000 34 H 10.067597 2.563637 1.776449 0.000000 35 H 8.215703 3.060538 4.288417 4.715431 0.000000 36 H 9.940455 2.495781 4.741751 4.512996 1.773241 37 H 8.922014 2.487600 4.912326 4.841959 1.770566 38 H 8.885217 4.030736 2.561883 3.494269 3.465286 39 H 10.549003 4.311362 4.501007 4.654502 3.450889 40 H 14.002171 4.537742 6.139218 4.710015 6.434931 41 H 13.009716 5.810258 6.568174 6.207137 5.479155 42 H 12.196254 4.672859 3.655450 2.544298 6.692800 43 H 6.607434 5.158131 4.583627 5.189482 5.965053 44 H 11.695487 6.869433 4.781019 5.187183 7.119159 45 H 4.579804 6.829981 5.828274 6.891981 6.742765 46 H 4.593546 5.574713 4.874517 6.227146 3.668560 47 H 2.674486 8.946519 7.728581 9.037695 8.211989 48 H 2.673197 8.048526 7.054867 8.561098 5.966039 36 37 38 39 40 36 H 0.000000 37 H 1.770959 0.000000 38 H 3.970650 4.805459 0.000000 39 H 3.118289 4.646605 2.380281 0.000000 40 H 4.942234 6.183126 5.996438 4.953139 0.000000 41 H 4.477199 6.242970 4.716887 2.499252 4.300380 42 H 6.157388 6.976852 4.551734 5.273850 4.183281 43 H 6.856421 5.696607 6.557250 8.252183 9.373027 44 H 7.141578 8.292624 3.749625 4.560076 6.650024 45 H 8.032819 6.814154 7.358750 9.203690 11.171502 46 H 5.407156 4.665821 4.719963 6.087088 9.581688 47 H 9.742468 8.539683 8.817488 10.684986 13.299785 48 H 7.737437 6.963049 6.786775 8.168619 12.014857 41 42 43 44 45 41 H 0.000000 42 H 6.041307 0.000000 43 H 10.422024 7.521295 0.000000 44 H 5.469551 4.165563 9.282329 0.000000 45 H 11.570587 9.177317 2.215060 10.162458 0.000000 46 H 8.516346 8.404706 4.799711 8.149519 4.297947 47 H 13.146188 11.239891 4.669167 11.560885 2.454310 48 H 10.571361 10.637612 6.335669 9.851012 4.959500 46 47 48 46 H 0.000000 47 H 4.958398 0.000000 48 H 2.478873 4.306069 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935532 0.0605064 0.0594158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7167832135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000060 -0.000200 0.000104 Rot= 1.000000 -0.000199 -0.000003 0.000012 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2269 2046. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990652 A.U. after 8 cycles NFock= 8 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 -0.000022817 -0.000020451 -0.000050297 2 9 -0.000000851 0.000001104 -0.000024102 3 9 -0.000063306 -0.000005864 -0.000019738 4 8 -0.000029430 0.000010193 -0.000030515 5 7 -0.000072968 0.000048760 0.000092735 6 7 0.000012362 0.000014525 0.000031475 7 7 -0.000027084 0.000032679 -0.000009264 8 7 0.000023928 0.000002716 -0.000002648 9 7 -0.000051427 0.000009171 0.000036606 10 6 0.000004418 -0.000086030 0.000030719 11 6 0.000002473 0.000069224 -0.000005759 12 6 0.000019378 -0.000019494 -0.000052114 13 6 0.000015280 0.000014806 -0.000073781 14 6 0.000013815 0.000016664 0.000013322 15 6 0.000022488 -0.000003015 0.000002904 16 6 0.000045308 -0.000001248 0.000064248 17 6 0.000053869 0.000013674 0.000077708 18 6 0.000010762 0.000016926 -0.000017629 19 6 -0.000067209 0.000001874 -0.000060600 20 6 -0.000050977 -0.000012989 -0.000003300 21 6 0.000082387 -0.000068224 -0.000039574 22 6 -0.000017087 -0.000010998 0.000016390 23 6 0.000104513 0.000016848 0.000037447 24 6 -0.000002758 -0.000004330 -0.000026116 25 6 0.000007496 -0.000005318 -0.000026776 26 6 -0.000014666 0.000004707 -0.000051190 27 6 -0.000019508 -0.000018063 0.000070523 28 6 -0.000045793 -0.000002502 -0.000055677 29 6 0.000032344 0.000008729 0.000041850 30 6 -0.000008265 0.000011126 0.000039892 31 6 0.000102415 -0.000008156 -0.000070206 32 1 0.000003065 -0.000022476 0.000012932 33 1 0.000003764 0.000005724 0.000009058 34 1 -0.000030994 -0.000028567 0.000010805 35 1 -0.000013618 -0.000002137 0.000006463 36 1 -0.000020590 0.000002021 -0.000018202 37 1 0.000001653 -0.000015209 -0.000007314 38 1 0.000016439 0.000009535 0.000007342 39 1 0.000000430 -0.000003371 -0.000011567 40 1 0.000011590 -0.000001902 -0.000001075 41 1 0.000004543 0.000007388 0.000009816 42 1 -0.000025532 0.000009451 0.000023070 43 1 0.000007400 -0.000002167 -0.000004262 44 1 -0.000008475 0.000015776 0.000002400 45 1 -0.000009929 -0.000008954 0.000026481 46 1 -0.000017438 0.000000828 -0.000001120 47 1 0.000010926 0.000001346 -0.000005793 48 1 0.000007675 0.000005672 0.000004431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104513 RMS 0.000032807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071300 RMS 0.000018283 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.03D-07 DEPred=-5.44D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.82D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00335 0.00470 0.00518 0.00711 Eigenvalues --- 0.00981 0.01065 0.01287 0.01525 0.01584 Eigenvalues --- 0.01711 0.01779 0.01803 0.01964 0.02030 Eigenvalues --- 0.02036 0.02076 0.02125 0.02132 0.02141 Eigenvalues --- 0.02171 0.02171 0.02184 0.02193 0.02208 Eigenvalues --- 0.02213 0.02231 0.02243 0.02259 0.02262 Eigenvalues --- 0.02271 0.02347 0.02452 0.02460 0.02508 Eigenvalues --- 0.02737 0.02811 0.03913 0.04931 0.05123 Eigenvalues --- 0.05411 0.05637 0.05677 0.05768 0.05979 Eigenvalues --- 0.06776 0.07488 0.08322 0.09293 0.12830 Eigenvalues --- 0.14974 0.15942 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16022 0.16055 0.16139 0.16287 0.17050 Eigenvalues --- 0.17570 0.18954 0.19818 0.21973 0.22201 Eigenvalues --- 0.22455 0.22815 0.23225 0.23391 0.23889 Eigenvalues --- 0.24248 0.24489 0.24650 0.24898 0.25001 Eigenvalues --- 0.25024 0.25266 0.25507 0.26110 0.27369 Eigenvalues --- 0.27611 0.28172 0.29021 0.29253 0.29828 Eigenvalues --- 0.31122 0.32395 0.33283 0.33427 0.34325 Eigenvalues --- 0.34364 0.34525 0.34607 0.34875 0.35281 Eigenvalues --- 0.35366 0.35392 0.35421 0.35459 0.35530 Eigenvalues --- 0.35643 0.35736 0.35855 0.35923 0.36434 Eigenvalues --- 0.36926 0.39581 0.41428 0.42100 0.42244 Eigenvalues --- 0.42930 0.43299 0.44720 0.45155 0.46147 Eigenvalues --- 0.46723 0.46836 0.47053 0.47362 0.47515 Eigenvalues --- 0.47737 0.48264 0.48555 0.51185 0.51927 Eigenvalues --- 0.52830 0.53457 0.54768 0.56786 0.60649 Eigenvalues --- 0.62994 0.68317 1.23628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.06221299D-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: 0.90523 0.78052 -0.86676 0.14464 0.02843 RFO-DIIS coefs: 0.00794 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00162497 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00004 0.00024 -0.00024 0.00000 3.31803 R2 3.23212 0.00000 -0.00011 0.00006 -0.00005 3.23207 R3 2.56449 -0.00002 0.00004 -0.00005 -0.00002 2.56447 R4 2.53996 0.00007 -0.00002 0.00010 0.00008 2.54004 R5 2.66872 0.00002 -0.00008 0.00007 -0.00001 2.66871 R6 1.84053 0.00000 -0.00001 0.00001 0.00000 1.84054 R7 2.57195 0.00005 -0.00001 0.00004 0.00003 2.57198 R8 2.73777 0.00004 -0.00001 0.00008 0.00007 2.73784 R9 2.54308 -0.00007 0.00007 -0.00012 -0.00005 2.54303 R10 2.45929 -0.00001 0.00000 -0.00001 -0.00000 2.45929 R11 2.60403 -0.00002 0.00009 -0.00007 0.00002 2.60404 R12 2.50947 -0.00003 -0.00002 -0.00001 -0.00003 2.50943 R13 2.50456 0.00002 0.00003 -0.00001 0.00002 2.50458 R14 2.56180 -0.00001 0.00006 -0.00004 0.00001 2.56182 R15 2.21007 -0.00006 0.00005 -0.00005 -0.00001 2.21007 R16 2.94504 -0.00004 0.00013 -0.00022 -0.00009 2.94495 R17 2.92153 -0.00002 -0.00002 -0.00003 -0.00004 2.92148 R18 2.89042 -0.00005 -0.00002 -0.00008 -0.00009 2.89032 R19 2.88155 -0.00001 -0.00001 -0.00001 -0.00002 2.88153 R20 2.83740 -0.00001 -0.00003 -0.00001 -0.00004 2.83736 R21 2.07086 0.00002 -0.00009 0.00008 -0.00001 2.07085 R22 2.06686 0.00001 -0.00001 0.00002 0.00001 2.06687 R23 2.06097 0.00003 -0.00003 0.00005 0.00002 2.06100 R24 2.63638 0.00001 -0.00006 0.00006 0.00000 2.63638 R25 2.63941 -0.00007 0.00011 -0.00015 -0.00004 2.63938 R26 2.06171 -0.00002 0.00004 -0.00004 -0.00001 2.06170 R27 2.06533 0.00002 -0.00001 0.00005 0.00004 2.06537 R28 2.06384 0.00001 -0.00001 0.00003 0.00002 2.06387 R29 2.61725 0.00004 0.00000 0.00005 0.00006 2.61731 R30 2.62879 0.00003 -0.00006 0.00007 0.00001 2.62880 R31 2.04989 0.00001 -0.00001 0.00002 0.00000 2.04989 R32 2.60155 0.00001 -0.00002 0.00004 0.00001 2.60156 R33 2.76637 -0.00002 -0.00005 0.00000 -0.00004 2.76633 R34 2.62182 -0.00004 -0.00001 -0.00005 -0.00006 2.62175 R35 2.04612 -0.00001 -0.00000 -0.00001 -0.00001 2.04611 R36 2.62038 -0.00003 0.00007 -0.00008 -0.00001 2.62037 R37 2.04788 -0.00001 0.00001 -0.00002 -0.00001 2.04786 R38 2.04346 0.00002 -0.00004 0.00005 0.00001 2.04347 R39 2.04224 0.00000 -0.00001 0.00001 -0.00000 2.04224 R40 2.65437 -0.00003 0.00004 -0.00006 -0.00002 2.65435 R41 2.65344 -0.00007 0.00002 -0.00010 -0.00008 2.65336 R42 2.04278 0.00001 -0.00002 0.00002 0.00001 2.04279 R43 2.61421 0.00001 0.00004 -0.00001 0.00003 2.61424 R44 2.05121 0.00003 -0.00005 0.00007 0.00002 2.05123 R45 2.61641 0.00004 -0.00001 0.00006 0.00004 2.61645 R46 2.04935 0.00002 -0.00000 0.00002 0.00002 2.04937 R47 2.65500 -0.00004 0.00003 -0.00008 -0.00005 2.65495 R48 2.04987 0.00001 -0.00003 0.00003 -0.00001 2.04987 R49 2.65262 -0.00003 0.00004 -0.00005 -0.00002 2.65260 R50 2.05021 -0.00000 -0.00003 0.00001 -0.00002 2.05019 R51 2.68960 0.00006 -0.00007 0.00012 0.00005 2.68965 A1 1.55796 0.00000 -0.00003 0.00002 -0.00001 1.55795 A2 1.86424 0.00001 0.00009 -0.00005 0.00005 1.86428 A3 2.09126 -0.00001 -0.00012 0.00003 -0.00009 2.09118 A4 1.91220 -0.00000 -0.00003 0.00002 -0.00001 1.91219 A5 2.26735 0.00002 0.00015 -0.00011 0.00005 2.26740 A6 1.95073 0.00001 -0.00002 0.00001 -0.00002 1.95071 A7 1.78021 0.00002 0.00002 -0.00003 -0.00001 1.78019 A8 1.78540 0.00003 -0.00005 0.00001 -0.00004 1.78536 A9 1.86451 -0.00001 -0.00006 0.00004 -0.00002 1.86448 A10 1.89840 0.00001 0.00002 0.00004 0.00006 1.89846 A11 1.93305 -0.00000 0.00000 -0.00005 -0.00004 1.93300 A12 1.92258 0.00002 -0.00004 0.00008 0.00004 1.92262 A13 1.91510 0.00002 0.00001 0.00009 0.00010 1.91520 A14 1.92914 -0.00003 0.00006 -0.00019 -0.00013 1.92901 A15 1.93842 -0.00002 0.00003 -0.00008 -0.00005 1.93837 A16 1.95780 -0.00000 -0.00000 0.00002 0.00001 1.95782 A17 1.84940 0.00002 -0.00000 0.00011 0.00011 1.84951 A18 1.92960 0.00003 -0.00006 0.00014 0.00009 1.92969 A19 1.90650 -0.00001 0.00001 -0.00010 -0.00009 1.90641 A20 1.87886 -0.00001 0.00002 -0.00010 -0.00007 1.87878 A21 1.93240 0.00000 0.00001 -0.00002 -0.00001 1.93239 A22 1.89983 -0.00001 -0.00015 0.00012 -0.00003 1.89981 A23 1.87585 0.00001 0.00017 -0.00019 -0.00002 1.87583 A24 1.89770 0.00001 -0.00015 0.00025 0.00010 1.89780 A25 1.95761 -0.00002 0.00015 -0.00026 -0.00011 1.95751 A26 1.89947 0.00001 -0.00004 0.00010 0.00005 1.89952 A27 2.14037 -0.00003 0.00006 -0.00007 -0.00001 2.14036 A28 2.11312 0.00001 -0.00001 0.00001 0.00000 2.11312 A29 2.02966 0.00002 -0.00006 0.00006 0.00000 2.02966 A30 1.92658 -0.00000 0.00010 -0.00004 0.00006 1.92663 A31 1.93256 -0.00000 0.00003 -0.00004 -0.00001 1.93255 A32 1.92695 0.00001 -0.00007 0.00009 0.00003 1.92697 A33 1.89496 -0.00000 -0.00002 -0.00004 -0.00006 1.89490 A34 1.89177 -0.00000 -0.00002 0.00003 0.00001 1.89178 A35 1.88995 -0.00000 -0.00002 0.00000 -0.00002 1.88993 A36 1.98684 0.00001 -0.00002 0.00004 0.00002 1.98686 A37 2.11198 -0.00005 -0.00012 -0.00007 -0.00019 2.11179 A38 2.18436 0.00004 0.00014 0.00003 0.00018 2.18454 A39 2.07736 0.00000 -0.00003 0.00005 0.00001 2.07737 A40 2.04531 0.00002 -0.00005 0.00004 -0.00001 2.04530 A41 2.16044 -0.00002 0.00008 -0.00008 0.00000 2.16045 A42 2.13354 -0.00001 -0.00000 -0.00001 -0.00001 2.13353 A43 2.05728 0.00001 0.00004 0.00002 0.00007 2.05735 A44 2.09235 -0.00001 -0.00004 -0.00002 -0.00006 2.09229 A45 2.00120 -0.00001 -0.00000 -0.00002 -0.00002 2.00118 A46 2.08215 -0.00003 0.00002 -0.00006 -0.00004 2.08211 A47 2.19983 0.00003 -0.00002 0.00008 0.00006 2.19989 A48 2.04540 -0.00000 -0.00003 0.00001 -0.00002 2.04537 A49 2.11291 -0.00001 -0.00000 -0.00004 -0.00004 2.11287 A50 2.12488 0.00001 0.00004 0.00003 0.00007 2.12494 A51 2.06626 0.00000 0.00002 -0.00002 0.00000 2.06626 A52 2.12210 -0.00000 -0.00000 -0.00001 -0.00001 2.12209 A53 2.09483 0.00000 -0.00002 0.00003 0.00001 2.09483 A54 1.93121 -0.00001 0.00003 0.00000 0.00003 1.93124 A55 2.13610 0.00003 -0.00008 0.00015 0.00007 2.13616 A56 2.21583 -0.00002 0.00005 -0.00015 -0.00010 2.21573 A57 1.92802 -0.00001 0.00008 -0.00005 0.00003 1.92804 A58 2.10395 0.00001 -0.00008 0.00007 -0.00000 2.10395 A59 2.25115 -0.00000 -0.00000 -0.00002 -0.00003 2.25113 A60 2.06811 -0.00000 0.00005 -0.00003 0.00001 2.06813 A61 2.08400 -0.00001 -0.00003 -0.00000 -0.00004 2.08396 A62 2.13107 0.00001 -0.00001 0.00004 0.00002 2.13109 A63 2.12114 0.00003 -0.00000 0.00006 0.00006 2.12120 A64 2.09218 -0.00001 -0.00003 0.00001 -0.00002 2.09216 A65 2.06986 -0.00002 0.00003 -0.00007 -0.00004 2.06983 A66 2.01551 -0.00003 0.00003 0.00000 0.00003 2.01554 A67 2.11535 0.00003 -0.00002 0.00004 0.00002 2.11537 A68 2.15229 0.00001 -0.00001 -0.00004 -0.00005 2.15224 A69 2.11160 0.00001 -0.00002 0.00003 0.00001 2.11161 A70 2.09768 -0.00001 0.00002 -0.00004 -0.00002 2.09766 A71 2.07391 0.00000 0.00000 0.00001 0.00001 2.07392 A72 2.11128 0.00000 0.00004 -0.00001 0.00003 2.11131 A73 2.07352 -0.00001 0.00001 -0.00003 -0.00002 2.07350 A74 2.09839 0.00001 -0.00004 0.00004 -0.00001 2.09838 A75 2.09248 0.00003 -0.00006 0.00010 0.00004 2.09252 A76 2.09989 -0.00000 -0.00000 0.00001 0.00000 2.09990 A77 2.09081 -0.00003 0.00007 -0.00011 -0.00004 2.09077 A78 2.09257 0.00002 -0.00010 0.00012 0.00002 2.09259 A79 2.10067 -0.00000 0.00003 -0.00002 0.00001 2.10068 A80 2.08994 -0.00002 0.00007 -0.00009 -0.00002 2.08992 A81 2.08858 -0.00004 0.00012 -0.00017 -0.00005 2.08852 A82 2.09697 0.00003 -0.00005 0.00009 0.00004 2.09701 A83 2.09763 0.00002 -0.00006 0.00008 0.00002 2.09765 A84 3.14241 -0.00002 -0.00041 0.00018 -0.00022 3.14219 A85 3.14265 -0.00003 -0.00022 -0.00045 -0.00068 3.14197 D1 0.00804 0.00000 0.00002 0.00013 0.00015 0.00819 D2 -3.12981 0.00000 0.00001 0.00018 0.00019 -3.12962 D3 -0.00653 -0.00000 -0.00000 -0.00016 -0.00016 -0.00669 D4 -3.13675 0.00000 0.00005 -0.00005 0.00000 -3.13675 D5 -2.88193 0.00001 0.00103 -0.00011 0.00092 -2.88101 D6 -0.80705 0.00003 0.00096 0.00002 0.00098 -0.80607 D7 1.31637 -0.00001 0.00105 -0.00022 0.00083 1.31720 D8 3.00525 -0.00001 -0.00003 -0.00023 -0.00026 3.00499 D9 0.01577 -0.00000 -0.00008 0.00010 0.00002 0.01579 D10 -1.03691 -0.00000 -0.00026 0.00011 -0.00016 -1.03707 D11 1.04818 0.00001 -0.00053 0.00048 -0.00005 1.04813 D12 3.10273 0.00002 -0.00057 0.00056 -0.00001 3.10272 D13 1.91745 -0.00001 -0.00022 -0.00029 -0.00051 1.91694 D14 -2.28064 -0.00000 -0.00049 0.00009 -0.00040 -2.28105 D15 -0.22609 0.00001 -0.00053 0.00017 -0.00036 -0.22646 D16 -0.02245 -0.00000 0.00004 -0.00016 -0.00013 -0.02258 D17 3.12887 0.00000 0.00052 -0.00036 0.00016 3.12902 D18 -2.99181 0.00001 0.00001 0.00020 0.00021 -2.99160 D19 0.15951 0.00001 0.00049 -0.00000 0.00049 0.16000 D20 -0.00709 -0.00000 -0.00003 -0.00006 -0.00010 -0.00718 D21 3.13059 -0.00000 -0.00002 -0.00011 -0.00014 3.13045 D22 0.00191 0.00000 0.00003 -0.00006 -0.00003 0.00187 D23 3.13985 -0.00000 0.00015 -0.00022 -0.00008 3.13978 D24 -0.00462 0.00001 0.00010 -0.00001 0.00009 -0.00453 D25 3.12854 -0.00000 0.00003 -0.00008 -0.00005 3.12849 D26 0.01805 0.00001 0.00002 0.00014 0.00017 0.01822 D27 -3.13382 0.00000 -0.00049 0.00036 -0.00013 -3.13395 D28 -0.00818 -0.00001 -0.00008 -0.00008 -0.00016 -0.00834 D29 -3.14114 0.00000 -0.00001 -0.00001 -0.00002 -3.14117 D30 -0.95224 -0.00000 0.00013 0.00002 0.00015 -0.95209 D31 1.21695 0.00001 0.00008 0.00016 0.00024 1.21719 D32 -3.02067 0.00001 0.00010 0.00012 0.00022 -3.02044 D33 -3.01134 -0.00002 0.00016 -0.00009 0.00008 -3.01126 D34 -0.84215 -0.00000 0.00011 0.00005 0.00016 -0.84198 D35 1.20343 -0.00001 0.00013 0.00001 0.00015 1.20357 D36 1.14420 0.00000 0.00010 0.00004 0.00015 1.14435 D37 -2.96979 0.00002 0.00005 0.00018 0.00023 -2.96956 D38 -0.92422 0.00001 0.00007 0.00014 0.00022 -0.92400 D39 1.28249 -0.00001 -0.00036 -0.00005 -0.00041 1.28208 D40 -0.80388 -0.00001 -0.00009 -0.00034 -0.00044 -0.80432 D41 -2.90539 -0.00002 -0.00003 -0.00047 -0.00050 -2.90589 D42 -2.96262 -0.00001 -0.00045 0.00007 -0.00038 -2.96300 D43 1.23419 -0.00000 -0.00018 -0.00023 -0.00041 1.23378 D44 -0.86731 -0.00001 -0.00012 -0.00035 -0.00048 -0.86779 D45 -0.84332 0.00000 -0.00042 0.00011 -0.00031 -0.84363 D46 -2.92969 0.00001 -0.00015 -0.00019 -0.00034 -2.93003 D47 1.25199 0.00000 -0.00009 -0.00031 -0.00041 1.25159 D48 -3.05432 0.00001 -0.00062 0.00040 -0.00022 -3.05454 D49 0.07729 -0.00000 -0.00051 -0.00003 -0.00055 0.07674 D50 1.17467 0.00001 -0.00055 0.00032 -0.00023 1.17444 D51 -1.97691 -0.00000 -0.00045 -0.00011 -0.00056 -1.97747 D52 -0.94906 -0.00000 -0.00054 0.00029 -0.00026 -0.94932 D53 2.18255 -0.00001 -0.00044 -0.00014 -0.00059 2.18196 D54 1.11581 -0.00000 0.00045 -0.00010 0.00035 1.11615 D55 -0.98313 0.00000 0.00039 0.00000 0.00039 -0.98274 D56 -3.07605 0.00000 0.00044 -0.00003 0.00041 -3.07564 D57 -1.06930 -0.00001 0.00047 -0.00017 0.00030 -1.06899 D58 3.11495 0.00000 0.00041 -0.00007 0.00035 3.11530 D59 1.02204 -0.00000 0.00046 -0.00010 0.00037 1.02240 D60 -3.13373 0.00000 0.00047 -0.00008 0.00039 -3.13334 D61 1.05052 0.00001 0.00041 0.00003 0.00044 1.05096 D62 -1.04240 0.00001 0.00046 -0.00001 0.00046 -1.04194 D63 1.77572 0.00002 0.00123 0.00027 0.00150 1.77722 D64 -1.36169 0.00002 0.00122 0.00032 0.00154 -1.36015 D65 -2.33338 0.00001 0.00122 0.00029 0.00151 -2.33188 D66 0.81239 0.00001 0.00121 0.00034 0.00155 0.81394 D67 -0.25216 0.00000 0.00122 0.00019 0.00140 -0.25075 D68 2.89362 0.00001 0.00121 0.00024 0.00145 2.89507 D69 0.00060 -0.00001 0.00025 -0.00046 -0.00021 0.00039 D70 3.12894 -0.00001 0.00025 -0.00047 -0.00022 3.12872 D71 -3.13145 0.00000 0.00015 -0.00005 0.00010 -3.13135 D72 -0.00312 -0.00000 0.00016 -0.00006 0.00010 -0.00302 D73 -3.13160 0.00001 -0.00018 0.00045 0.00027 -3.13133 D74 0.01591 0.00001 -0.00019 0.00048 0.00028 0.01619 D75 0.00061 0.00000 -0.00009 0.00005 -0.00004 0.00057 D76 -3.13506 0.00000 -0.00010 0.00007 -0.00002 -3.13509 D77 3.13235 -0.00000 -0.00008 -0.00002 -0.00010 3.13225 D78 -0.00715 -0.00000 -0.00003 -0.00002 -0.00005 -0.00719 D79 0.00379 -0.00000 -0.00008 -0.00001 -0.00009 0.00369 D80 -3.13570 -0.00000 -0.00004 -0.00001 -0.00004 -3.13575 D81 0.00101 0.00000 -0.00005 0.00004 -0.00001 0.00100 D82 -3.14025 -0.00000 0.00008 -0.00010 -0.00003 -3.14027 D83 3.13657 -0.00000 -0.00004 0.00001 -0.00003 3.13654 D84 -0.00469 -0.00000 0.00009 -0.00013 -0.00004 -0.00473 D85 0.00417 0.00000 -0.00001 0.00016 0.00015 0.00432 D86 3.13317 -0.00000 -0.00007 0.00004 -0.00003 3.13313 D87 -3.13349 0.00001 -0.00014 0.00033 0.00019 -3.13330 D88 -0.00449 0.00000 -0.00020 0.00021 0.00001 -0.00448 D89 3.13706 -0.00000 -0.00025 -0.00003 -0.00028 3.13678 D90 -0.00485 -0.00000 -0.00022 -0.00009 -0.00032 -0.00516 D91 -0.00863 -0.00001 -0.00012 -0.00020 -0.00033 -0.00895 D92 3.13265 -0.00001 -0.00009 -0.00027 -0.00036 3.13229 D93 3.14112 0.00000 -0.00005 0.00006 0.00001 3.14113 D94 -0.00196 0.00000 -0.00007 0.00010 0.00003 -0.00193 D95 -0.00259 0.00000 -0.00010 0.00006 -0.00004 -0.00262 D96 3.13751 0.00000 -0.00011 0.00010 -0.00002 3.13750 D97 3.13977 -0.00000 0.00012 -0.00008 0.00004 3.13981 D98 -0.00032 -0.00000 0.00013 -0.00011 0.00002 -0.00030 D99 -0.00215 0.00000 -0.00001 0.00006 0.00005 -0.00210 D100 3.14095 0.00000 0.00000 0.00003 0.00003 3.14098 D101 3.13988 -0.00000 -0.00000 -0.00005 -0.00005 3.13982 D102 -0.00215 0.00000 -0.00007 0.00001 -0.00005 -0.00220 D103 -0.00141 -0.00000 -0.00003 0.00001 -0.00002 -0.00142 D104 3.13975 0.00000 -0.00009 0.00008 -0.00002 3.13974 D105 -3.13956 0.00000 0.00001 0.00003 0.00004 -3.13952 D106 0.00199 0.00000 -0.00001 0.00005 0.00004 0.00204 D107 0.00173 -0.00000 0.00004 -0.00003 0.00000 0.00173 D108 -3.13990 0.00000 0.00002 -0.00001 0.00001 -3.13990 D109 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D110 -3.14138 0.00000 -0.00002 0.00003 0.00001 -3.14136 D111 -3.14105 -0.00000 0.00006 -0.00006 0.00000 -3.14105 D112 0.00064 -0.00000 0.00004 -0.00003 0.00001 0.00065 D113 -0.00075 0.00000 -0.00001 0.00003 0.00002 -0.00073 D114 3.14077 0.00000 0.00000 -0.00000 -0.00000 3.14077 D115 3.14088 0.00000 0.00001 0.00001 0.00002 3.14090 D116 -0.00078 -0.00000 0.00002 -0.00003 -0.00001 -0.00078 D117 0.00089 0.00000 0.00003 -0.00001 0.00002 0.00091 D118 -3.14062 0.00000 0.00004 -0.00000 0.00004 -3.14059 D119 -3.14081 0.00000 0.00005 -0.00003 0.00002 -3.14079 D120 0.00087 0.00000 0.00006 -0.00003 0.00003 0.00090 D121 -0.00057 -0.00000 -0.00002 -0.00001 -0.00004 -0.00061 D122 3.14094 -0.00000 -0.00003 -0.00002 -0.00005 3.14089 D123 3.14109 -0.00000 -0.00003 0.00002 -0.00001 3.14108 D124 -0.00059 -0.00000 -0.00004 0.00002 -0.00002 -0.00061 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.007836 0.000006 NO RMS Displacement 0.001625 0.000004 NO Predicted change in Energy=-1.904341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762427 -1.448496 2.592108 2 9 0 -3.563831 -1.045717 1.718192 3 9 0 -6.944998 -0.997608 -1.527989 4 8 0 -0.807266 0.401706 -1.191886 5 7 0 -2.260552 1.997116 0.869726 6 7 0 1.601450 -1.022943 0.196582 7 7 0 -2.035065 2.791855 -0.211918 8 7 0 -3.943167 3.409228 0.850254 9 7 0 8.795652 0.579829 -1.739056 10 6 0 -1.524201 -0.143673 -0.104257 11 6 0 -0.841780 -1.498691 0.251884 12 6 0 -1.430370 0.830795 1.092266 13 6 0 -2.985544 -0.385855 -0.485273 14 6 0 -0.758904 -2.408115 -0.969270 15 6 0 0.517786 -1.306104 0.859249 16 6 0 -3.939856 -0.823924 0.433272 17 6 0 -3.437198 -0.163552 -1.788098 18 6 0 2.691005 -0.893211 1.030203 19 6 0 -5.271617 -1.036672 0.117946 20 6 0 -4.762998 -0.364350 -2.158369 21 6 0 -3.403991 2.370860 1.472889 22 6 0 2.418827 -1.087514 2.365653 23 6 0 -5.658517 -0.798983 -1.193014 24 6 0 3.999428 -0.576923 0.454937 25 6 0 -3.073515 3.618379 -0.168453 26 6 0 5.139973 -0.428465 1.261213 27 6 0 4.132443 -0.415795 -0.933530 28 6 0 6.371448 -0.131518 0.705270 29 6 0 5.359514 -0.118882 -1.502005 30 6 0 6.492182 0.025765 -0.685607 31 6 0 7.756771 0.330101 -1.263522 32 1 0 -1.480287 -1.968063 1.008772 33 1 0 -0.390910 1.152726 1.202495 34 1 0 -1.756891 0.369480 2.025031 35 1 0 -0.119832 -1.962008 -1.732725 36 1 0 -1.750939 -2.571621 -1.397835 37 1 0 -0.340497 -3.378570 -0.693686 38 1 0 -1.068763 1.337372 -1.260929 39 1 0 -2.715156 0.171679 -2.524964 40 1 0 -5.976538 -1.372427 0.868088 41 1 0 -5.101712 -0.189673 -3.172828 42 1 0 -3.786990 1.868552 2.350578 43 1 0 3.092936 -1.048937 3.209465 44 1 0 -3.194849 4.404199 -0.900792 45 1 0 5.066341 -0.545755 2.337807 46 1 0 3.253740 -0.528092 -1.559123 47 1 0 7.245237 -0.019459 1.338200 48 1 0 5.451172 0.002771 -2.576175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431982 0.000000 3 F 8.751165 4.687461 0.000000 4 O 4.495085 4.261718 6.304189 0.000000 5 N 4.896656 3.417201 6.054869 2.984563 0.000000 6 N 2.573635 5.384788 8.718747 3.124000 4.948630 7 N 5.802507 4.559540 6.340308 2.860181 1.361033 8 N 6.983849 4.554531 5.838427 4.800980 2.196732 9 N 9.349106 12.936452 15.820901 9.620143 11.447887 10 C 3.768503 2.880120 5.669325 1.412222 2.464515 11 C 2.837718 3.124868 6.377170 2.386876 3.822998 12 C 3.500436 2.909422 6.373375 2.406185 1.448803 13 C 4.964551 2.371727 4.139900 2.421663 2.835522 14 C 3.989828 4.116575 6.369416 2.819041 5.004290 15 C 1.755826 4.179136 7.841378 2.979854 4.316310 16 C 5.211730 1.357058 3.592713 3.735831 3.311921 17 C 6.202752 3.617778 3.614964 2.755273 3.621741 18 C 2.543089 6.294407 9.970346 4.341934 5.735649 19 C 6.534582 2.340385 2.347516 4.869807 4.339994 20 C 7.367002 4.114606 2.357863 4.143519 4.583461 21 C 5.761872 3.429100 5.735030 4.209700 1.345713 22 C 1.710336 6.017736 10.141486 5.028075 5.800805 23 C 7.481813 3.594955 1.344133 4.997629 4.859962 24 C 3.975590 7.682348 11.130563 5.174365 6.781231 25 C 6.928807 5.055060 6.176087 4.065746 2.089789 26 C 4.687713 8.737622 12.415719 6.486642 7.797723 27 C 4.985338 8.164623 11.108626 5.013559 7.067125 28 C 6.062648 10.028536 13.530162 7.444290 8.892106 29 C 6.297844 9.531777 12.335876 6.196479 8.256389 30 C 6.763649 10.394696 13.502396 7.326635 9.105803 31 C 8.182306 11.787261 14.763968 8.564636 10.376727 32 H 2.794041 2.386452 6.102459 3.303280 4.043611 33 H 3.166633 3.894421 7.418594 2.543706 2.078290 34 H 3.158097 2.315592 6.435008 3.354308 2.058543 35 H 4.443676 4.960800 6.896004 2.520360 5.199047 36 H 4.847480 3.914663 5.428877 3.126277 5.125904 37 H 3.967124 4.652874 7.069969 3.841427 5.918519 38 H 5.095116 4.558469 6.328791 0.973970 2.528896 39 H 6.395543 4.495183 4.500306 2.338815 3.881083 40 H 6.956413 2.578870 2.611434 5.840584 5.016211 41 H 8.319089 5.198073 2.599222 4.766144 5.403377 42 H 5.635453 2.990431 5.764647 4.855866 2.130601 43 H 2.443777 6.821763 11.099829 6.057048 6.588828 44 H 7.881270 6.057789 6.605793 4.669608 3.130766 45 H 4.404916 8.666819 12.626195 6.917779 7.893340 46 H 4.928133 7.582084 10.209586 4.182242 6.533253 47 H 6.755831 10.864325 14.509810 8.451125 9.728622 48 H 7.127528 10.040478 12.480564 6.422106 8.678845 6 7 8 9 10 6 N 0.000000 7 N 5.286189 0.000000 8 N 7.128408 2.269409 0.000000 9 N 7.620506 11.159285 13.303667 0.000000 10 C 3.260877 2.981593 4.402908 10.473557 0.000000 11 C 2.489733 4.477480 5.836465 10.058041 1.558400 12 C 3.664768 2.431524 3.608467 10.613713 1.545982 13 C 4.680953 3.328058 4.135617 11.887014 1.529493 14 C 2.974757 5.407574 6.876895 10.040414 2.541973 15 C 1.301398 4.945474 6.491113 8.878682 2.539548 16 C 5.549928 4.137434 4.253642 12.995488 2.566528 17 C 5.483200 3.631081 4.470085 12.255515 2.548582 18 C 1.378001 6.120320 7.909210 6.863334 4.429083 19 C 6.873530 5.024111 4.697561 14.281092 3.858749 20 C 6.818045 4.603468 4.895286 13.597952 3.841598 21 C 6.180720 2.211283 1.325365 12.741887 3.513386 22 C 2.318868 6.444419 7.936756 7.764829 4.747502 23 C 7.395151 5.194812 4.982611 14.530048 4.325204 24 C 2.452750 6.943232 8.895533 5.399578 5.568742 25 C 6.597759 1.327935 1.355656 12.352195 4.069095 26 C 3.742725 8.001359 9.869155 4.835521 6.808585 27 C 2.837553 6.989127 9.111980 4.835872 5.723580 28 C 4.879168 8.947446 10.906383 3.515325 7.937050 29 C 4.222033 8.050870 10.223530 3.514461 7.024233 30 C 5.079105 8.977170 11.077148 2.592820 8.039221 31 C 6.469205 10.151165 12.281597 1.169517 9.365084 32 H 3.324155 4.945168 5.916601 10.937881 2.137560 33 H 3.116872 2.718557 4.223080 9.663015 2.161619 34 H 4.069462 3.308961 3.924280 11.205747 2.202576 35 H 2.750796 5.346043 7.080950 9.270752 2.816114 36 H 4.022323 5.500363 6.755022 11.012658 2.760378 37 H 3.180050 6.416993 7.838188 10.011540 3.494730 38 H 3.850384 2.037077 4.124547 9.905007 1.933600 39 H 5.240899 3.560622 4.835477 11.544823 2.716181 40 H 7.615705 5.834627 5.196070 15.127000 4.720021 41 H 7.548486 5.202002 5.520825 13.992304 4.713472 42 H 6.483496 3.238536 2.156164 13.293186 3.898137 43 H 3.361945 7.263191 8.657243 7.724100 5.754843 44 H 7.325475 2.102213 2.148514 12.613509 4.910058 45 H 4.100978 8.250497 9.951178 5.638752 7.039929 46 H 2.461186 6.388150 8.550033 5.654437 5.009305 47 H 5.844879 9.819896 11.712147 3.497491 8.888148 48 H 4.853930 8.331413 10.563995 3.495613 7.401869 11 12 13 14 15 11 C 0.000000 12 C 2.545425 0.000000 13 C 2.525377 2.527337 0.000000 14 C 1.524840 3.897606 3.046591 0.000000 15 C 1.501466 2.901025 3.863666 2.487538 0.000000 16 C 3.175891 3.077318 1.395113 3.820372 4.503834 17 C 3.560944 3.648641 1.396697 3.589123 4.894463 18 C 3.667828 4.467861 5.897227 4.265524 2.218691 19 C 4.455879 4.380857 2.452257 4.840194 5.842885 20 C 4.740464 4.806392 2.441118 4.650129 6.154640 21 C 4.798876 2.532164 3.407195 5.983246 5.410819 22 C 3.907512 4.485281 6.150393 4.792043 2.435363 23 C 5.077231 5.075028 2.795775 5.161936 6.528068 24 C 4.932361 5.645403 7.050556 5.293709 3.580085 25 C 5.598369 3.472746 4.017711 6.505180 6.180951 26 C 6.159992 6.692062 8.311201 6.609903 4.721911 27 C 5.226928 6.050019 7.132151 5.281656 4.131883 28 C 7.355636 7.870462 9.435856 7.669999 5.972330 29 C 6.590603 7.330393 8.411006 6.554344 5.516099 30 C 7.549163 8.159396 9.488775 7.653919 6.312992 31 C 8.920539 9.497579 10.794239 8.949923 7.719212 32 H 1.095846 2.800548 2.646007 2.150974 2.110175 33 H 2.852535 1.093740 3.456575 4.187071 2.643746 34 H 2.733412 1.090632 2.895124 4.204385 3.056270 35 H 2.162070 4.183041 3.500386 1.091003 2.748653 36 H 2.167792 4.228451 2.671066 1.092948 3.441376 37 H 2.163176 4.700660 3.999507 1.092150 2.728254 38 H 3.222326 2.434113 2.691692 3.769583 3.741692 39 H 3.743068 3.894799 2.131735 3.591997 4.908019 40 H 5.173141 5.056885 3.427967 5.627810 6.494669 41 H 5.620427 5.719365 3.426311 5.351368 7.005913 42 H 4.941366 2.865998 3.710352 6.203271 5.552801 43 H 4.942829 5.336312 7.144136 5.843446 3.495862 44 H 6.458306 4.455882 4.812596 7.235063 7.034839 45 H 6.337591 6.756739 8.533944 6.952598 4.842893 46 H 4.582040 5.551335 6.332618 4.470315 3.733533 47 H 8.292651 8.720641 10.398471 8.665816 6.866109 48 H 7.060706 7.842111 8.700637 6.852704 6.152527 16 17 18 19 20 16 C 0.000000 17 C 2.371337 0.000000 18 C 6.658037 6.784549 0.000000 19 C 1.385019 2.785755 8.015993 0.000000 20 C 2.757784 1.391102 8.124583 2.427410 0.000000 21 C 3.402147 4.130180 6.928139 4.115236 4.744925 22 C 6.651047 7.238811 1.376685 8.012347 8.518706 23 C 2.366268 2.385824 8.640955 1.387373 1.386640 24 C 7.943155 7.778528 1.463878 9.288553 9.146293 25 C 4.565816 4.130196 7.417609 5.155887 4.761958 26 C 9.126071 9.106939 2.503357 10.491815 10.476950 27 C 8.197361 7.621901 2.482321 9.483008 8.979518 28 C 10.338104 10.120644 3.772455 11.692956 11.499153 29 C 9.524740 8.801477 3.759335 10.792939 10.146739 30 C 10.526219 9.992193 4.270534 11.838979 11.357830 31 C 11.875267 11.217122 5.693826 13.172525 12.570904 32 H 2.773037 3.861119 4.307603 4.004403 4.835170 33 H 4.134473 4.467225 3.703207 5.458113 5.719447 34 H 2.953514 4.200893 4.729467 4.238813 5.203462 35 H 4.536448 3.773914 4.083737 5.551767 4.928759 36 H 3.346454 2.965564 5.333226 4.129024 3.810900 37 H 4.555396 4.596045 4.282384 5.518983 5.548813 38 H 3.972996 2.853098 4.935650 5.020096 4.165169 39 H 3.352950 1.084757 6.557422 3.870475 2.148343 40 H 2.153600 3.868456 8.682295 1.082756 3.412967 41 H 3.841372 2.165356 8.881829 3.402274 1.083682 42 H 3.308906 4.623898 7.164855 3.953364 5.125333 43 H 7.564261 8.270562 2.221482 8.917588 9.539287 44 H 5.446837 4.659441 8.150741 5.912179 5.174906 45 H 9.209572 9.459352 2.733637 10.584996 10.810384 46 H 7.470273 6.704772 2.674807 8.703615 8.040770 47 H 11.250439 11.131439 4.647508 12.617265 12.511701 48 H 9.896040 8.924789 4.628960 11.104816 10.229301 21 22 23 24 25 21 C 0.000000 22 C 6.831003 0.000000 23 C 4.715701 8.831243 0.000000 24 C 8.033447 2.531766 9.800049 0.000000 25 C 2.087947 7.663743 5.219679 8.247164 0.000000 26 C 8.993350 3.009779 11.080068 1.404622 9.267269 27 C 8.387738 3.777869 9.801891 1.404100 8.293717 28 C 10.119800 4.392495 12.197092 2.426423 10.199630 29 C 9.583728 4.954257 11.043325 2.426779 9.319950 30 C 10.396770 5.209779 12.189223 2.806759 10.231173 31 C 11.671129 6.608645 13.462903 4.230062 11.371326 32 H 4.768889 4.221325 4.865410 5.680606 5.927274 33 H 3.261230 3.777068 6.106988 4.777615 3.892983 34 H 2.650155 4.435705 5.190742 6.041199 4.135240 35 H 6.311530 4.899616 5.685151 4.865453 6.504761 36 H 5.949938 5.809765 4.295738 6.362256 6.447999 37 H 6.865493 4.714060 5.931689 5.291834 7.530110 38 H 3.741009 5.585289 5.063050 5.682894 3.227310 39 H 4.614513 7.201492 3.373374 7.384163 4.190622 40 H 4.582138 8.532645 2.162896 10.016158 5.866013 41 H 5.569675 9.382931 2.144983 9.805172 5.257482 42 H 1.081359 6.873916 4.814083 8.378670 3.149040 43 H 7.544586 1.080708 9.799603 2.938018 8.439152 44 H 3.132502 8.505407 5.764387 8.854785 1.080998 45 H 9.000069 2.702518 11.293954 2.164364 9.480433 46 H 7.869079 4.051407 8.923886 2.148226 7.691641 47 H 10.915028 5.048825 13.172759 3.409721 11.044480 48 H 10.020813 5.899619 11.224132 3.410462 9.567656 26 27 28 29 30 26 C 0.000000 27 C 2.414989 0.000000 28 C 1.383395 2.789197 0.000000 29 C 2.789160 1.384566 2.428215 0.000000 30 C 2.413483 2.413464 1.404938 1.403697 0.000000 31 C 3.714477 3.714971 2.451194 2.450572 1.423303 32 H 6.801612 6.138795 8.069371 7.517070 8.390860 33 H 5.752763 5.242479 6.901159 6.480639 7.225782 34 H 6.984760 6.637319 8.250010 7.957493 8.689816 35 H 6.243474 4.594707 7.171557 5.785636 6.983297 36 H 7.690794 6.283100 8.737867 7.522321 8.671950 37 H 6.523826 5.370545 7.586213 6.615819 7.633810 38 H 6.930208 5.498484 7.834558 6.595569 7.695401 39 H 8.740615 7.054601 9.648456 8.144395 9.390399 40 H 11.163442 10.312734 12.411250 11.648811 12.642701 41 H 11.162878 9.504484 12.111004 10.594051 11.859640 42 H 9.281900 8.872486 10.483376 10.121799 10.875461 43 H 2.893274 4.318085 4.226263 5.310398 5.280289 44 H 9.874116 8.770554 10.708230 9.695197 10.632759 45 H 1.085465 3.404512 2.130746 3.874574 3.391267 46 H 3.394421 1.084480 3.873609 2.145927 3.399602 47 H 2.146008 3.873929 1.084743 3.410660 2.159845 48 H 3.874062 2.147680 3.410692 1.084916 2.158351 31 32 33 34 35 31 C 0.000000 32 H 9.786118 0.000000 33 H 8.552348 3.311132 0.000000 34 H 10.066077 2.563865 1.776497 0.000000 35 H 8.216739 3.060503 4.288422 4.715562 0.000000 36 H 9.941558 2.495855 4.741534 4.512884 1.773214 37 H 8.924388 2.487371 4.912299 4.842053 1.770577 38 H 8.882829 4.030731 2.561646 3.493976 3.465396 39 H 10.548819 4.311692 4.500946 4.654014 3.451951 40 H 14.001648 4.537714 6.139012 4.709371 6.435281 41 H 13.009850 5.810608 6.567886 6.206304 5.480346 42 H 12.193726 4.673429 3.655661 2.544503 6.692876 43 H 6.607626 5.157733 4.583932 5.189953 5.964966 44 H 11.690501 6.869635 4.781000 5.187207 7.118738 45 H 4.579860 6.829907 5.827123 6.891442 6.743248 46 H 4.593601 5.574819 4.871874 6.225610 3.669774 47 H 2.674476 8.946527 7.726784 9.036666 8.212693 48 H 2.673198 8.048674 7.051998 8.559308 5.967232 36 37 38 39 40 36 H 0.000000 37 H 1.770971 0.000000 38 H 3.970432 4.805439 0.000000 39 H 3.118626 4.647241 2.380596 0.000000 40 H 4.942486 6.182937 5.996832 4.953149 0.000000 41 H 4.477941 6.243746 4.717193 2.499191 4.300376 42 H 6.157210 6.976972 4.551251 5.272486 4.182803 43 H 6.856304 5.696511 6.557334 8.252728 9.372409 44 H 7.141008 8.292268 3.749049 4.558757 6.651026 45 H 8.033334 6.815327 7.357755 9.203963 11.170883 46 H 5.408219 4.668270 4.717298 6.086891 9.581351 47 H 9.743234 8.541402 8.815841 10.685037 13.299131 48 H 7.738629 6.965678 6.783847 8.168235 12.014437 41 42 43 44 45 41 H 0.000000 42 H 6.039271 0.000000 43 H 10.422296 7.522154 0.000000 44 H 5.468266 4.165518 9.282626 0.000000 45 H 11.570790 9.176628 2.215244 10.160602 0.000000 46 H 8.516581 8.402471 4.799643 8.145255 4.297895 47 H 13.146312 11.238306 4.669376 11.557562 2.454342 48 H 10.571490 10.634739 6.335693 9.845464 4.959456 46 47 48 46 H 0.000000 47 H 4.958351 0.000000 48 H 2.478895 4.305984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935306 0.0605247 0.0594177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7772488165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000073 -0.000041 0.000022 Rot= 1.000000 -0.000059 -0.000001 -0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1459 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1271 576. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990677 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031691 -0.000000044 -0.000049142 2 9 -0.000000748 -0.000002585 -0.000018147 3 9 -0.000036376 -0.000001309 -0.000009446 4 8 -0.000012879 0.000011942 -0.000027574 5 7 -0.000045468 0.000022630 0.000074712 6 7 0.000004396 0.000014040 0.000032536 7 7 -0.000032739 0.000028858 -0.000007300 8 7 0.000030658 -0.000021825 -0.000019258 9 7 -0.000045075 -0.000014769 0.000023417 10 6 0.000019570 -0.000065928 0.000022711 11 6 0.000000096 0.000052294 -0.000011598 12 6 0.000010708 -0.000009597 -0.000025162 13 6 -0.000004805 0.000010740 -0.000063052 14 6 0.000009545 -0.000002128 -0.000000095 15 6 0.000022708 -0.000010497 0.000015699 16 6 0.000022157 -0.000007768 0.000052001 17 6 0.000035350 0.000010384 0.000054351 18 6 -0.000009986 0.000013906 -0.000012407 19 6 -0.000032597 0.000005123 -0.000034295 20 6 -0.000041472 -0.000012620 0.000000694 21 6 0.000065957 -0.000047731 -0.000005451 22 6 0.000006964 -0.000020234 0.000015502 23 6 0.000064317 0.000013216 0.000006657 24 6 0.000008439 -0.000002240 -0.000012265 25 6 -0.000000045 0.000029279 -0.000024035 26 6 -0.000001258 0.000007430 -0.000037630 27 6 -0.000010416 -0.000006959 0.000022757 28 6 -0.000044176 -0.000008081 -0.000028801 29 6 0.000015623 0.000000785 0.000044085 30 6 -0.000005373 -0.000006491 0.000010113 31 6 0.000078433 0.000035537 -0.000035991 32 1 -0.000002665 -0.000017208 0.000013105 33 1 0.000001019 0.000002778 0.000008520 34 1 -0.000021506 -0.000021393 0.000006255 35 1 -0.000009307 0.000002489 0.000005860 36 1 -0.000011683 0.000001925 -0.000012138 37 1 0.000000197 -0.000008371 -0.000008005 38 1 0.000008265 0.000008742 -0.000000188 39 1 0.000003738 -0.000001112 -0.000003655 40 1 0.000006324 -0.000002731 -0.000001143 41 1 0.000002237 0.000006741 0.000005022 42 1 -0.000019899 0.000002162 0.000017268 43 1 0.000009402 -0.000003781 -0.000004640 44 1 -0.000005588 0.000013581 0.000001307 45 1 -0.000006956 -0.000006752 0.000020802 46 1 -0.000008852 0.000002833 0.000001168 47 1 0.000010649 0.000000012 -0.000000276 48 1 0.000004806 0.000004731 -0.000002852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078433 RMS 0.000023868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057543 RMS 0.000013429 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= -2.49D-07 DEPred=-1.90D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.79D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00128 0.00248 0.00464 0.00488 0.00709 Eigenvalues --- 0.00981 0.01044 0.01277 0.01478 0.01552 Eigenvalues --- 0.01721 0.01785 0.01803 0.01960 0.02032 Eigenvalues --- 0.02041 0.02109 0.02122 0.02128 0.02153 Eigenvalues --- 0.02171 0.02172 0.02190 0.02208 0.02213 Eigenvalues --- 0.02232 0.02241 0.02258 0.02262 0.02271 Eigenvalues --- 0.02315 0.02360 0.02459 0.02487 0.02684 Eigenvalues --- 0.02804 0.03381 0.03918 0.04937 0.05052 Eigenvalues --- 0.05408 0.05643 0.05669 0.05844 0.05936 Eigenvalues --- 0.06714 0.07515 0.08397 0.09297 0.12660 Eigenvalues --- 0.14847 0.15933 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16082 0.16100 0.16143 0.16948 Eigenvalues --- 0.17326 0.18963 0.19306 0.21997 0.22218 Eigenvalues --- 0.22465 0.22875 0.23258 0.23565 0.23869 Eigenvalues --- 0.23966 0.24285 0.24506 0.24900 0.25002 Eigenvalues --- 0.25011 0.25078 0.25528 0.26038 0.27014 Eigenvalues --- 0.27644 0.28209 0.28959 0.29404 0.30026 Eigenvalues --- 0.32056 0.32397 0.33397 0.33805 0.34364 Eigenvalues --- 0.34420 0.34534 0.34610 0.34913 0.35269 Eigenvalues --- 0.35366 0.35378 0.35425 0.35480 0.35554 Eigenvalues --- 0.35600 0.35686 0.35825 0.35919 0.36617 Eigenvalues --- 0.36877 0.39252 0.41438 0.41916 0.42252 Eigenvalues --- 0.42932 0.43220 0.44879 0.45402 0.45886 Eigenvalues --- 0.46465 0.46760 0.47051 0.47264 0.47551 Eigenvalues --- 0.47826 0.48079 0.48765 0.49814 0.51948 Eigenvalues --- 0.52556 0.53259 0.54328 0.55622 0.60064 Eigenvalues --- 0.62693 0.65961 1.23023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.25161102D-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: 1.58342 0.17907 -1.05351 -0.48865 0.96244 RFO-DIIS coefs: -0.18278 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286359 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00004 0.00009 -0.00015 -0.00006 3.31797 R2 3.23207 0.00002 -0.00013 0.00009 -0.00003 3.23204 R3 2.56447 -0.00002 -0.00001 -0.00002 -0.00004 2.56443 R4 2.54004 0.00004 0.00011 0.00001 0.00012 2.54016 R5 2.66871 0.00003 -0.00005 0.00008 0.00003 2.66874 R6 1.84054 0.00000 0.00001 0.00000 0.00001 1.84054 R7 2.57198 0.00006 0.00001 0.00008 0.00009 2.57207 R8 2.73784 0.00003 0.00009 0.00002 0.00011 2.73795 R9 2.54303 -0.00006 -0.00004 -0.00006 -0.00010 2.54293 R10 2.45929 -0.00002 -0.00000 -0.00002 -0.00002 2.45926 R11 2.60404 -0.00002 0.00006 -0.00006 0.00000 2.60405 R12 2.50943 -0.00001 -0.00006 0.00003 -0.00003 2.50940 R13 2.50458 0.00002 0.00002 0.00002 0.00004 2.50462 R14 2.56182 -0.00001 0.00005 -0.00004 0.00001 2.56182 R15 2.21007 -0.00005 0.00001 -0.00004 -0.00003 2.21004 R16 2.94495 -0.00003 -0.00012 -0.00003 -0.00015 2.94480 R17 2.92148 0.00000 -0.00005 0.00004 -0.00001 2.92147 R18 2.89032 -0.00002 -0.00016 0.00011 -0.00005 2.89027 R19 2.88153 0.00001 -0.00003 0.00003 -0.00000 2.88153 R20 2.83736 -0.00000 -0.00008 0.00004 -0.00004 2.83732 R21 2.07085 0.00002 -0.00004 0.00005 0.00001 2.07086 R22 2.06687 0.00000 0.00002 -0.00002 0.00000 2.06687 R23 2.06100 0.00002 0.00002 0.00003 0.00005 2.06104 R24 2.63638 0.00001 -0.00003 0.00006 0.00003 2.63641 R25 2.63938 -0.00005 -0.00001 -0.00006 -0.00007 2.63930 R26 2.06170 -0.00001 -0.00000 -0.00001 -0.00002 2.06168 R27 2.06537 0.00001 0.00005 0.00000 0.00005 2.06543 R28 2.06387 0.00001 0.00003 -0.00001 0.00003 2.06389 R29 2.61731 0.00002 0.00009 -0.00002 0.00007 2.61737 R30 2.62880 0.00002 -0.00001 0.00005 0.00004 2.62884 R31 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R32 2.60156 0.00001 0.00001 0.00001 0.00002 2.60158 R33 2.76633 -0.00000 -0.00008 0.00003 -0.00005 2.76628 R34 2.62175 -0.00002 -0.00010 0.00002 -0.00007 2.62168 R35 2.04611 -0.00000 -0.00002 0.00001 -0.00001 2.04610 R36 2.62037 -0.00002 0.00002 -0.00006 -0.00004 2.62033 R37 2.04786 -0.00001 -0.00002 -0.00000 -0.00002 2.04784 R38 2.04347 0.00002 0.00000 0.00003 0.00003 2.04350 R39 2.04224 0.00000 -0.00001 0.00001 0.00000 2.04224 R40 2.65435 -0.00002 -0.00001 -0.00002 -0.00003 2.65432 R41 2.65336 -0.00003 -0.00010 0.00002 -0.00008 2.65328 R42 2.04279 0.00001 -0.00000 0.00002 0.00002 2.04281 R43 2.61424 -0.00000 0.00006 -0.00005 0.00001 2.61424 R44 2.05123 0.00002 0.00001 0.00003 0.00004 2.05127 R45 2.61645 0.00002 0.00006 -0.00002 0.00004 2.61649 R46 2.04937 0.00001 0.00003 -0.00000 0.00003 2.04940 R47 2.65495 -0.00002 -0.00006 0.00000 -0.00006 2.65489 R48 2.04987 0.00001 -0.00002 0.00003 0.00001 2.04988 R49 2.65260 -0.00002 -0.00001 -0.00002 -0.00003 2.65257 R50 2.05019 0.00000 -0.00004 0.00003 -0.00001 2.05019 R51 2.68965 0.00004 0.00004 0.00003 0.00008 2.68973 A1 1.55795 0.00000 -0.00004 0.00004 0.00000 1.55795 A2 1.86428 0.00001 0.00006 0.00005 0.00011 1.86440 A3 2.09118 0.00001 -0.00018 0.00013 -0.00005 2.09113 A4 1.91219 -0.00001 0.00001 -0.00005 -0.00005 1.91214 A5 2.26740 -0.00000 0.00012 -0.00010 0.00001 2.26741 A6 1.95071 0.00001 -0.00003 0.00001 -0.00002 1.95069 A7 1.78019 0.00003 -0.00006 0.00011 0.00005 1.78025 A8 1.78536 0.00004 -0.00011 0.00013 0.00002 1.78538 A9 1.86448 0.00000 -0.00006 0.00007 0.00000 1.86449 A10 1.89846 0.00001 0.00014 -0.00003 0.00011 1.89857 A11 1.93300 -0.00000 -0.00004 0.00000 -0.00003 1.93297 A12 1.92262 0.00000 -0.00003 0.00005 0.00002 1.92264 A13 1.91520 0.00001 0.00011 0.00003 0.00013 1.91534 A14 1.92901 -0.00002 -0.00011 -0.00011 -0.00022 1.92878 A15 1.93837 -0.00001 -0.00005 -0.00000 -0.00005 1.93832 A16 1.95782 -0.00000 -0.00004 0.00008 0.00004 1.95786 A17 1.84951 0.00001 0.00013 0.00001 0.00014 1.84965 A18 1.92969 0.00002 0.00013 0.00002 0.00015 1.92984 A19 1.90641 -0.00001 -0.00010 -0.00003 -0.00014 1.90627 A20 1.87878 -0.00001 -0.00008 -0.00008 -0.00016 1.87862 A21 1.93239 0.00002 0.00003 0.00003 0.00007 1.93246 A22 1.89981 -0.00001 -0.00006 -0.00001 -0.00007 1.89974 A23 1.87583 -0.00000 -0.00002 0.00000 -0.00002 1.87581 A24 1.89780 0.00001 0.00010 0.00008 0.00018 1.89798 A25 1.95751 -0.00002 -0.00010 -0.00013 -0.00023 1.95728 A26 1.89952 0.00001 0.00005 0.00002 0.00007 1.89959 A27 2.14036 -0.00002 -0.00000 -0.00003 -0.00003 2.14033 A28 2.11312 0.00001 0.00001 0.00001 0.00002 2.11315 A29 2.02966 0.00001 -0.00001 0.00002 0.00001 2.02967 A30 1.92663 -0.00001 0.00012 -0.00008 0.00004 1.92668 A31 1.93255 -0.00000 0.00001 -0.00004 -0.00003 1.93252 A32 1.92697 0.00001 0.00000 0.00007 0.00007 1.92705 A33 1.89490 -0.00000 -0.00010 0.00001 -0.00009 1.89481 A34 1.89178 0.00000 -0.00000 0.00004 0.00003 1.89181 A35 1.88993 -0.00000 -0.00004 0.00001 -0.00003 1.88990 A36 1.98686 0.00000 0.00002 0.00001 0.00003 1.98689 A37 2.11179 -0.00003 -0.00032 0.00002 -0.00030 2.11149 A38 2.18454 0.00002 0.00030 -0.00003 0.00027 2.18480 A39 2.07737 0.00000 -0.00001 0.00005 0.00004 2.07741 A40 2.04530 0.00001 -0.00003 0.00001 -0.00002 2.04528 A41 2.16045 -0.00002 0.00004 -0.00006 -0.00002 2.16043 A42 2.13353 -0.00000 -0.00002 0.00002 0.00000 2.13353 A43 2.05735 0.00000 0.00011 -0.00005 0.00006 2.05741 A44 2.09229 0.00000 -0.00009 0.00003 -0.00006 2.09223 A45 2.00118 -0.00000 -0.00004 0.00003 -0.00001 2.00117 A46 2.08211 -0.00001 -0.00004 -0.00002 -0.00006 2.08206 A47 2.19989 0.00002 0.00008 -0.00001 0.00006 2.19995 A48 2.04537 0.00000 -0.00005 0.00004 -0.00002 2.04536 A49 2.11287 -0.00001 -0.00005 -0.00002 -0.00007 2.11279 A50 2.12494 0.00001 0.00011 -0.00002 0.00009 2.12503 A51 2.06626 -0.00000 0.00002 -0.00003 -0.00001 2.06625 A52 2.12209 -0.00000 -0.00002 0.00001 -0.00000 2.12208 A53 2.09483 0.00000 -0.00000 0.00002 0.00001 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-3.13334 0.00000 0.00070 -0.00011 0.00059 -3.13274 D61 1.05096 0.00001 0.00074 -0.00004 0.00069 1.05165 D62 -1.04194 0.00000 0.00078 -0.00007 0.00071 -1.04123 D63 1.77722 0.00001 0.00227 -0.00003 0.00223 1.77945 D64 -1.36015 0.00001 0.00254 -0.00008 0.00246 -1.35769 D65 -2.33188 0.00000 0.00228 0.00004 0.00232 -2.32956 D66 0.81394 0.00001 0.00255 -0.00001 0.00254 0.81649 D67 -0.25075 0.00000 0.00218 -0.00004 0.00214 -0.24861 D68 2.89507 0.00001 0.00245 -0.00009 0.00237 2.89743 D69 0.00039 -0.00001 -0.00021 -0.00018 -0.00038 0.00001 D70 3.12872 -0.00001 -0.00018 -0.00028 -0.00046 3.12826 D71 -3.13135 -0.00000 0.00016 -0.00002 0.00013 -3.13122 D72 -0.00302 -0.00000 0.00019 -0.00013 0.00006 -0.00297 D73 -3.13133 0.00001 0.00029 0.00018 0.00047 -3.13086 D74 0.01619 0.00001 0.00027 0.00024 0.00051 0.01670 D75 0.00057 0.00000 -0.00006 0.00003 -0.00003 0.00054 D76 -3.13509 0.00000 -0.00009 0.00009 0.00001 -3.13508 D77 3.13225 0.00000 -0.00014 -0.00000 -0.00014 3.13211 D78 -0.00719 -0.00000 -0.00005 -0.00004 -0.00009 -0.00728 D79 0.00369 0.00000 -0.00017 0.00010 -0.00007 0.00363 D80 -3.13575 0.00000 -0.00008 0.00006 -0.00002 -3.13577 D81 0.00100 0.00000 -0.00007 0.00009 0.00002 0.00102 D82 -3.14027 -0.00000 -0.00002 -0.00003 -0.00006 -3.14033 D83 3.13654 -0.00000 -0.00004 0.00002 -0.00002 3.13653 D84 -0.00473 -0.00000 0.00000 -0.00010 -0.00010 -0.00483 D85 0.00432 -0.00001 0.00008 -0.00028 -0.00020 0.00412 D86 3.13313 -0.00000 -0.00020 -0.00002 -0.00022 3.13292 D87 -3.13330 -0.00000 0.00017 -0.00009 0.00007 -3.13322 D88 -0.00448 0.00000 -0.00012 0.00017 0.00006 -0.00443 D89 3.13678 -0.00000 -0.00110 0.00001 -0.00109 3.13570 D90 -0.00516 -0.00000 -0.00116 0.00002 -0.00114 -0.00630 D91 -0.00895 -0.00001 -0.00119 -0.00018 -0.00137 -0.01033 D92 3.13229 -0.00001 -0.00125 -0.00018 -0.00143 3.13086 D93 3.14113 0.00000 -0.00001 0.00006 0.00005 3.14118 D94 -0.00193 0.00000 0.00003 0.00003 0.00005 -0.00188 D95 -0.00262 0.00000 -0.00010 0.00010 -0.00000 -0.00263 D96 3.13750 0.00000 -0.00006 0.00007 0.00000 3.13750 D97 3.13981 -0.00000 0.00013 -0.00015 -0.00003 3.13978 D98 -0.00030 -0.00000 0.00008 -0.00012 -0.00003 -0.00033 D99 -0.00210 0.00000 0.00009 -0.00003 0.00005 -0.00205 D100 3.14098 0.00000 0.00004 0.00000 0.00004 3.14102 D101 3.13982 -0.00000 -0.00013 -0.00000 -0.00013 3.13969 D102 -0.00220 -0.00000 -0.00021 0.00002 -0.00018 -0.00238 D103 -0.00142 -0.00000 -0.00007 -0.00001 -0.00008 -0.00150 D104 3.13974 0.00000 -0.00015 0.00002 -0.00013 3.13961 D105 -3.13952 0.00000 0.00011 0.00001 0.00012 -3.13940 D106 0.00204 0.00000 0.00009 0.00003 0.00012 0.00215 D107 0.00173 0.00000 0.00005 0.00001 0.00006 0.00179 D108 -3.13990 0.00000 0.00003 0.00003 0.00006 -3.13984 D109 0.00012 0.00000 0.00004 0.00000 0.00004 0.00016 D110 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D111 -3.14105 -0.00000 0.00011 -0.00002 0.00009 -3.14096 D112 0.00065 -0.00000 0.00007 -0.00002 0.00005 0.00070 D113 -0.00073 -0.00000 0.00000 -0.00001 -0.00001 -0.00074 D114 3.14077 -0.00000 -0.00002 -0.00001 -0.00002 3.14075 D115 3.14090 -0.00000 0.00003 -0.00003 -0.00001 3.14089 D116 -0.00078 -0.00000 0.00001 -0.00003 -0.00002 -0.00081 D117 0.00091 -0.00000 0.00002 -0.00000 0.00002 0.00092 D118 -3.14059 -0.00000 0.00002 -0.00002 -0.00001 -3.14059 D119 -3.14079 -0.00000 0.00006 -0.00000 0.00005 -3.14074 D120 0.00090 -0.00000 0.00006 -0.00003 0.00003 0.00093 D121 -0.00061 0.00000 -0.00004 0.00001 -0.00003 -0.00064 D122 3.14089 0.00000 -0.00004 0.00003 -0.00001 3.14088 D123 3.14108 0.00000 -0.00002 0.00000 -0.00002 3.14106 D124 -0.00061 0.00000 -0.00002 0.00003 0.00001 -0.00061 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.011272 0.000006 NO RMS Displacement 0.002864 0.000004 NO Predicted change in Energy=-2.105267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762123 -1.453957 2.590963 2 9 0 -3.562382 -1.046234 1.719060 3 9 0 -6.947058 -0.994322 -1.523433 4 8 0 -0.807631 0.398959 -1.193914 5 7 0 -2.257732 1.996962 0.867625 6 7 0 1.600937 -1.023254 0.196302 7 7 0 -2.031374 2.791075 -0.214359 8 7 0 -3.939404 3.410175 0.846831 9 7 0 8.794527 0.585794 -1.736518 10 6 0 -1.524000 -0.145305 -0.105337 11 6 0 -0.842164 -1.500463 0.251059 12 6 0 -1.428749 0.829792 1.090556 13 6 0 -2.985826 -0.386595 -0.484954 14 6 0 -0.759918 -2.410206 -0.969899 15 6 0 0.517458 -1.308374 0.858406 16 6 0 -3.939544 -0.823938 0.434580 17 6 0 -3.438704 -0.163578 -1.787191 18 6 0 2.690416 -0.894567 1.030187 19 6 0 -5.271880 -1.035383 0.120653 20 6 0 -4.765121 -0.363044 -2.156043 21 6 0 -3.401061 2.371792 1.470205 22 6 0 2.418349 -1.091800 2.365242 23 6 0 -5.659963 -0.797018 -1.189793 24 6 0 3.998649 -0.576601 0.455476 25 6 0 -3.069330 3.618237 -0.171742 26 6 0 5.138921 -0.427817 1.262049 27 6 0 4.131796 -0.414200 -0.932787 28 6 0 6.370253 -0.129426 0.706553 29 6 0 5.358749 -0.115815 -1.500800 30 6 0 6.491176 0.029081 -0.684137 31 6 0 7.755653 0.334920 -1.261607 32 1 0 -1.480730 -1.969511 1.008102 33 1 0 -0.388943 1.150713 1.200469 34 1 0 -1.755668 0.369226 2.023579 35 1 0 -0.120355 -1.964861 -1.733375 36 1 0 -1.752062 -2.572818 -1.398623 37 1 0 -0.342520 -3.381052 -0.694106 38 1 0 -1.067642 1.335065 -1.262663 39 1 0 -2.717204 0.171103 -2.524837 40 1 0 -5.976236 -1.370625 0.871547 41 1 0 -5.104798 -0.187770 -3.170067 42 1 0 -3.784741 1.870351 2.348110 43 1 0 3.092504 -1.054715 3.209086 44 1 0 -3.189951 4.403810 -0.904478 45 1 0 5.065162 -0.545956 2.338565 46 1 0 3.253284 -0.526684 -1.558639 47 1 0 7.243841 -0.017134 1.339729 48 1 0 5.450492 0.006789 -2.574853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430327 0.000000 3 F 8.750485 4.687482 0.000000 4 O 4.496968 4.261766 6.304156 0.000000 5 N 4.898802 3.418785 6.054314 2.984351 0.000000 6 N 2.573620 5.383232 8.719321 3.123554 4.945878 7 N 5.804633 4.561473 6.340888 2.859947 1.361082 8 N 6.986139 4.556589 5.836414 4.800007 2.196730 9 N 9.349181 12.934362 15.822126 9.619291 11.442264 10 C 3.769477 2.880120 5.669337 1.412236 2.464615 11 C 2.837437 3.124250 6.377675 2.386827 3.823083 12 C 3.502378 2.909790 6.372760 2.406285 1.448861 13 C 4.964639 2.371753 4.139944 2.421622 2.835654 14 C 3.988829 4.116397 6.371172 2.818487 5.004305 15 C 1.755793 4.177863 7.841607 2.980413 4.315902 16 C 5.210814 1.357039 3.592769 3.735820 3.312627 17 C 6.203246 3.617758 3.615004 2.755172 3.620867 18 C 2.543079 6.292458 9.970549 4.342370 5.733371 19 C 6.533515 2.340385 2.347537 4.869799 4.340295 20 C 7.367129 4.114578 2.357871 4.143437 4.582488 21 C 5.764075 3.430868 5.732947 4.208976 1.345660 22 C 1.710319 6.015710 10.141112 5.029602 5.800779 23 C 7.481234 3.594910 1.344195 4.997549 4.859472 24 C 3.975571 7.680260 11.130996 5.174218 6.777566 25 C 6.931069 5.057224 6.175722 4.064956 2.089858 26 C 4.687786 8.735214 12.415745 6.486662 7.793946 27 C 4.985239 8.162851 11.109744 5.012720 7.062667 28 C 6.062714 10.026113 13.530397 7.443990 8.887609 29 C 6.297787 9.529940 12.337146 6.195435 8.251306 30 C 6.763707 10.392578 13.503255 7.325931 9.100765 31 C 8.182411 11.785155 14.764998 8.563791 10.371302 32 H 2.793141 2.385619 6.102492 3.303269 4.044302 33 H 3.169027 3.894384 7.418200 2.544308 2.078291 34 H 3.159935 2.315269 6.433591 3.354388 2.058598 35 H 4.442937 4.960921 6.898543 2.520121 5.199002 36 H 4.846624 3.915056 5.430950 3.124950 5.125863 37 H 3.965553 4.652124 7.071364 3.841174 5.918621 38 H 5.096775 4.559055 6.329421 0.973974 2.528350 39 H 6.396714 4.495208 4.500299 2.338748 3.879907 40 H 6.954769 2.578798 2.611519 5.840551 5.016764 41 H 8.319462 5.198035 2.599202 4.766033 5.402017 42 H 5.637727 2.991924 5.761549 4.855317 2.130638 43 H 2.443798 6.819660 11.099243 6.058930 6.589401 44 H 7.883555 6.060085 6.605966 4.668839 3.130863 45 H 4.405033 8.664212 12.625747 6.918162 7.890176 46 H 4.927973 7.580669 10.211117 4.181014 6.528924 47 H 6.755940 10.861740 14.509797 8.450958 9.724164 48 H 7.127429 10.038847 12.482266 6.420662 8.673417 6 7 8 9 10 6 N 0.000000 7 N 5.283128 0.000000 8 N 7.125578 2.269358 0.000000 9 N 7.620535 11.152595 13.296760 0.000000 10 C 3.259910 2.981886 4.402526 10.472214 0.000000 11 C 2.489874 4.477514 5.836283 10.058267 1.558323 12 C 3.662304 2.431583 3.608486 10.609771 1.545977 13 C 4.680581 3.328932 4.135024 11.886491 1.529465 14 C 2.976121 5.407473 6.876516 10.042466 2.541862 15 C 1.301385 4.944983 6.490644 8.878703 2.539504 16 C 5.549184 4.138908 4.254135 12.994521 2.566497 17 C 5.483728 3.631027 4.467716 12.256266 2.548540 18 C 1.378002 6.117856 7.906892 6.863403 4.428557 19 C 6.873244 5.025425 4.697426 14.280795 3.858745 20 C 6.818805 4.603475 4.892469 13.599277 3.841572 21 C 6.178120 2.211244 1.325385 12.735982 3.513043 22 C 2.318871 6.444463 7.936899 7.764947 4.747813 23 C 7.395479 5.195434 4.980826 14.530772 4.325154 24 C 2.452691 6.939100 8.891582 5.399671 5.567781 25 C 6.594717 1.327917 1.355659 12.344850 4.068993 26 C 3.742684 7.997136 9.865018 4.835521 6.807648 27 C 2.837434 6.983882 9.106984 4.836014 5.722326 28 C 4.879104 8.942301 10.901261 3.515287 7.935909 29 C 4.221936 8.044804 10.217614 3.514596 7.022850 30 C 5.079076 8.971241 11.071254 2.592848 8.037939 31 C 6.469209 10.144719 12.275059 1.169503 9.363736 32 H 3.324319 4.945787 5.917103 10.938164 2.137603 33 H 3.113537 2.718475 4.223269 9.658217 2.161746 34 H 4.067523 3.309039 3.924387 11.202314 2.202429 35 H 2.751931 5.345871 7.080509 9.272592 2.816294 36 H 4.023374 5.500168 6.754460 11.014606 2.759967 37 H 3.182619 6.416973 7.837909 10.015394 3.494653 38 H 3.848579 2.036587 4.123477 9.901935 1.933691 39 H 5.241892 3.559906 4.832547 11.546140 2.716217 40 H 7.615128 5.836170 5.196666 15.126302 4.719969 41 H 7.549659 5.201505 5.517139 13.994452 4.713437 42 H 6.481416 3.238561 2.156111 13.288049 3.897848 43 H 3.361938 7.263898 8.658131 7.724204 5.755392 44 H 7.322388 2.102256 2.148506 12.605446 4.910038 45 H 4.100970 8.247061 9.947786 5.638734 7.039193 46 H 2.461026 6.382964 8.545169 5.654610 5.007992 47 H 5.844832 9.814828 11.707022 3.497348 8.887052 48 H 4.853798 8.324813 10.557514 3.495800 7.400351 11 12 13 14 15 11 C 0.000000 12 C 2.545373 0.000000 13 C 2.525411 2.527116 0.000000 14 C 1.524839 3.897486 3.047103 0.000000 15 C 1.501447 2.900581 3.863585 2.487654 0.000000 16 C 3.175709 3.077210 1.395131 3.820841 4.503241 17 C 3.561424 3.648031 1.396659 3.590431 4.894993 18 C 3.667871 4.465935 5.896899 4.266416 2.218669 19 C 4.455972 4.380553 2.452290 4.841203 5.842537 20 C 4.741039 4.805689 2.441104 4.651824 6.155176 21 C 4.798816 2.532176 3.406430 5.983080 5.410427 22 C 3.907393 4.485253 6.150287 4.791945 2.435333 23 C 5.077605 5.074414 2.795756 5.163446 6.528180 24 C 4.932421 5.642509 7.050064 5.295069 3.580018 25 C 5.598224 3.472798 4.017929 6.504810 6.180432 26 C 6.160036 6.689191 8.310549 6.611183 4.721887 27 C 5.227020 6.046577 7.131750 5.283397 4.131749 28 C 7.355690 7.867146 9.435149 7.671491 5.972284 29 C 6.590719 7.326624 8.410541 6.556231 5.515990 30 C 7.549303 8.155727 9.488204 7.655726 6.312965 31 C 8.920720 9.493725 10.793662 8.951858 7.719218 32 H 1.095850 2.801000 2.645780 2.150876 2.110040 33 H 2.852284 1.093740 3.456554 4.186677 2.643043 34 H 2.733506 1.090656 2.894355 4.204482 3.055990 35 H 2.162094 4.182889 3.501486 1.090994 2.748656 36 H 2.167789 4.228273 2.671429 1.092976 3.441470 37 H 2.163237 4.700650 3.999697 1.092165 2.728709 38 H 3.222175 2.433791 2.692280 3.769278 3.741556 39 H 3.743729 3.894234 2.131739 3.593321 4.908994 40 H 5.173061 5.056623 3.427967 5.628643 6.494006 41 H 5.621148 5.718538 3.426282 5.353312 7.006719 42 H 4.941535 2.866165 3.709221 6.203378 5.552695 43 H 4.942694 5.336784 7.144117 5.843152 3.495840 44 H 6.458158 4.455963 4.813071 7.234650 7.034323 45 H 6.337607 6.754338 8.533232 6.953626 4.842908 46 H 4.582133 5.547945 6.332371 4.472142 3.733348 47 H 8.292704 8.717407 10.397695 8.667256 6.866090 48 H 7.060815 7.838144 8.700224 6.854701 6.152377 16 17 18 19 20 16 C 0.000000 17 C 2.371325 0.000000 18 C 6.657035 6.785137 0.000000 19 C 1.385055 2.785758 8.015313 0.000000 20 C 2.757776 1.391122 8.125246 2.427384 0.000000 21 C 3.402231 4.127972 6.925953 4.114619 4.742327 22 C 6.649963 7.239431 1.376696 8.011303 8.519117 23 C 2.366253 2.385816 8.640987 1.387334 1.386620 24 C 7.942073 7.779098 1.463854 9.287911 9.147093 25 C 4.567036 4.128951 7.415167 5.156830 4.760647 26 C 9.124699 9.107323 2.503356 10.490790 10.477480 27 C 8.196592 7.622683 2.482256 9.482865 8.980763 28 C 10.336742 10.121045 3.772450 11.692018 11.499808 29 C 9.523938 8.802243 3.759302 10.792821 10.148064 30 C 10.525165 9.992815 4.270575 11.838507 11.358895 31 C 11.874243 11.217770 5.693908 13.172129 12.572071 32 H 2.772549 3.861181 4.307489 4.004120 4.835264 33 H 4.134320 4.467048 3.700625 5.457846 5.719141 34 H 2.952605 4.199817 4.727755 4.237664 5.202141 35 H 4.537393 3.776103 4.084512 5.553338 4.931361 36 H 3.347281 2.966510 5.333972 4.130499 3.812520 37 H 4.555364 4.597099 4.284215 5.519473 5.550227 38 H 3.973632 2.853593 4.934716 5.020777 4.165700 39 H 3.352965 1.084756 6.558674 3.870478 2.148322 40 H 2.153583 3.868452 8.681167 1.082749 3.412964 41 H 3.841355 2.165364 8.882965 3.402235 1.083672 42 H 3.308286 4.621399 7.163054 3.951763 5.122167 43 H 7.563124 8.271251 2.221468 8.916373 9.539669 44 H 5.448332 4.658551 8.148280 5.913556 5.174020 45 H 9.207994 9.459588 2.733642 10.583624 10.810616 46 H 7.469810 6.705728 2.674730 8.703862 8.042294 47 H 11.248926 11.131749 4.647514 12.616111 12.512204 48 H 9.895432 8.925651 4.628907 11.105005 10.230881 21 22 23 24 25 21 C 0.000000 22 C 6.831039 0.000000 23 C 4.713765 8.830871 0.000000 24 C 8.029845 2.531795 9.800218 0.000000 25 C 2.087980 7.663899 5.219414 8.242960 0.000000 26 C 8.989574 3.009887 11.079879 1.404605 9.262920 27 C 8.383321 3.777835 9.802609 1.404056 8.288302 28 C 10.115228 4.392603 12.197044 2.426419 10.194219 29 C 9.578588 4.954269 11.044128 2.426770 9.313541 30 C 10.391624 5.209895 12.189680 2.806824 10.224864 31 C 11.665502 6.608811 13.463476 4.230169 11.364340 32 H 4.769500 4.220785 4.865333 5.680598 5.927783 33 H 3.261388 3.777095 6.106608 4.773845 3.893085 34 H 2.650248 4.435509 5.189355 6.038683 4.135362 35 H 6.311301 4.899583 5.687407 4.866675 6.504316 36 H 5.949667 5.809683 4.297530 6.363430 6.447448 37 H 6.865430 4.714094 5.932801 5.294548 7.529833 38 H 3.740083 5.586009 5.063644 5.681001 3.226412 39 H 4.612056 7.202895 3.373341 7.385391 4.188530 40 H 4.582095 8.530997 2.162910 10.015084 5.867478 41 H 5.566525 9.383744 2.144965 9.806554 5.255356 42 H 1.081374 6.874078 4.811244 8.375607 3.149059 43 H 7.545267 1.080709 9.799093 2.938037 8.440063 44 H 3.132537 8.505635 5.764631 8.850421 1.081008 45 H 8.996901 2.702642 11.293389 2.164350 9.476924 46 H 7.864819 4.051335 8.924971 2.148189 7.686306 47 H 10.910451 5.048956 13.172504 3.409718 11.039110 48 H 10.015275 5.899604 11.225271 3.410437 9.560589 26 27 28 29 30 26 C 0.000000 27 C 2.414909 0.000000 28 C 1.383399 2.789125 0.000000 29 C 2.789087 1.384589 2.428113 0.000000 30 C 2.413502 2.413503 1.404908 1.403682 0.000000 31 C 3.714552 3.715056 2.451246 2.450617 1.423345 32 H 6.801551 6.138933 8.069373 7.517264 8.391027 33 H 5.749159 5.238017 6.897060 6.475872 7.221207 34 H 6.982160 6.634462 8.247048 7.954335 8.686648 35 H 6.244601 4.596333 7.172869 5.787369 6.984915 36 H 7.691934 6.284618 8.739218 7.524024 8.673600 37 H 6.526433 5.373889 7.589218 6.619441 7.637310 38 H 6.928445 5.495717 7.832294 6.592440 7.692595 39 H 8.741733 7.055920 9.649563 8.145673 9.391624 40 H 11.161903 10.312259 12.409818 11.648367 12.641823 41 H 11.164006 9.506386 12.112323 10.596105 11.861428 42 H 9.278623 8.868766 10.479394 10.117429 10.871028 43 H 2.893402 4.318043 4.226401 5.310407 5.280414 44 H 9.869578 8.764817 10.702484 9.688286 10.625960 45 H 1.085488 3.404449 2.130780 3.874524 3.391299 46 H 3.394360 1.084494 3.873551 2.145959 3.399642 47 H 2.146016 3.873862 1.084748 3.410559 2.159786 48 H 3.873986 2.147690 3.410592 1.084913 2.158315 31 32 33 34 35 31 C 0.000000 32 H 9.786356 0.000000 33 H 8.547619 3.311315 0.000000 34 H 10.062746 2.564464 1.776561 0.000000 35 H 8.218459 3.060447 4.287934 4.715603 0.000000 36 H 9.943358 2.495981 4.741102 4.512992 1.773172 37 H 8.928097 2.487063 4.912073 4.842249 1.770603 38 H 8.879799 4.030786 2.561569 3.493653 3.465318 39 H 10.550039 4.311932 4.500927 4.653160 3.454327 40 H 14.000857 4.537277 6.138662 4.708232 6.436620 41 H 13.011788 5.810814 6.567527 6.204907 5.483321 42 H 12.188859 4.674252 3.656009 2.544766 6.692914 43 H 6.607810 5.157098 4.584641 5.190164 5.964792 44 H 11.682879 6.870126 4.781118 5.187347 7.118249 45 H 4.579948 6.829740 5.824192 6.889157 6.744151 46 H 4.593682 5.575016 4.867459 6.222905 3.671556 47 H 2.674480 8.946502 7.722866 9.033719 8.213951 48 H 2.673210 8.048924 7.047029 8.556032 5.969072 36 37 38 39 40 36 H 0.000000 37 H 1.770986 0.000000 38 H 3.969693 4.805290 0.000000 39 H 3.119128 4.648494 2.380955 0.000000 40 H 4.943944 6.183190 5.997491 4.953145 0.000000 41 H 4.479655 6.245536 4.717610 2.499143 4.300372 42 H 6.157234 6.977191 4.550477 5.269981 4.181724 43 H 6.856051 5.696152 6.558537 8.254285 9.370482 44 H 7.140381 8.291935 3.748292 4.556848 6.652951 45 H 8.034257 6.817469 7.356518 9.205002 11.168916 46 H 5.409784 4.671685 4.714246 6.088282 9.581340 47 H 9.744556 8.544314 8.813719 10.686099 13.297427 48 H 7.740457 6.969481 6.780283 8.169502 12.014369 41 42 43 44 45 41 H 0.000000 42 H 6.035618 0.000000 43 H 10.423097 7.522884 0.000000 44 H 5.466456 4.165516 9.283650 0.000000 45 H 11.571577 9.173843 2.215406 10.156988 0.000000 46 H 8.518750 8.398944 4.799569 8.139594 4.297844 47 H 13.147481 11.234280 4.669547 11.551850 2.454378 48 H 10.573849 10.630049 6.335680 9.837744 4.959403 46 47 48 46 H 0.000000 47 H 4.958298 0.000000 48 H 2.478913 4.305882 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935410 0.0605529 0.0594179 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8623335469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000088 -0.000082 0.000148 Rot= 1.000000 -0.000090 -0.000004 -0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2797 2577. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1353 387. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990697 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000025291 -0.000008293 -0.000034734 2 9 0.000000515 -0.000007463 -0.000008558 3 9 0.000003415 0.000003891 0.000003474 4 8 -0.000000216 0.000008672 -0.000009915 5 7 -0.000001767 0.000010965 0.000032393 6 7 0.000002008 0.000006031 0.000015848 7 7 -0.000019930 -0.000003117 -0.000025472 8 7 0.000029803 -0.000025840 -0.000006300 9 7 -0.000023700 -0.000005623 0.000003228 10 6 0.000024352 -0.000020774 0.000004818 11 6 -0.000005019 0.000022959 -0.000009098 12 6 0.000001907 0.000009709 0.000006590 13 6 -0.000016128 0.000005936 -0.000035644 14 6 0.000003504 -0.000015506 -0.000014756 15 6 0.000009985 -0.000001671 0.000030080 16 6 -0.000007513 -0.000007240 0.000025989 17 6 0.000009637 0.000003735 0.000018303 18 6 -0.000023797 -0.000007787 -0.000007463 19 6 0.000012004 0.000005531 0.000000614 20 6 -0.000017690 -0.000005176 0.000003385 21 6 0.000002595 -0.000028187 0.000008220 22 6 0.000021594 0.000000063 0.000010636 23 6 0.000001124 0.000005000 -0.000025031 24 6 0.000016375 -0.000001576 0.000003117 25 6 -0.000001935 0.000033508 0.000007849 26 6 0.000008360 0.000003771 -0.000012073 27 6 -0.000000348 0.000002977 -0.000023835 28 6 -0.000022585 -0.000006347 0.000004628 29 6 -0.000002742 -0.000000417 0.000029736 30 6 -0.000004241 -0.000000773 -0.000019535 31 6 0.000033880 0.000016584 0.000008620 32 1 -0.000004334 -0.000005901 0.000006110 33 1 0.000002143 -0.000003903 0.000005637 34 1 -0.000007864 -0.000006300 -0.000001155 35 1 -0.000002466 0.000006202 0.000003836 36 1 -0.000001625 0.000002657 -0.000004612 37 1 -0.000001738 0.000001300 -0.000006062 38 1 -0.000002782 0.000005500 -0.000002961 39 1 0.000007352 0.000004085 0.000003567 40 1 -0.000001299 -0.000003140 -0.000002668 41 1 0.000000304 0.000005296 -0.000000998 42 1 -0.000008416 -0.000003846 0.000007328 43 1 0.000005424 -0.000003300 -0.000004436 44 1 0.000000830 0.000004544 0.000002962 45 1 -0.000002327 -0.000003493 0.000007294 46 1 0.000001579 0.000003510 0.000003910 47 1 0.000005798 -0.000001069 0.000003276 48 1 0.000001265 0.000004315 -0.000006141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035644 RMS 0.000012639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030830 RMS 0.000006730 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.05D-07 DEPred=-2.11D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 8.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00255 0.00464 0.00483 0.00710 Eigenvalues --- 0.00987 0.01036 0.01289 0.01468 0.01564 Eigenvalues --- 0.01715 0.01783 0.01804 0.01966 0.02031 Eigenvalues --- 0.02041 0.02108 0.02119 0.02128 0.02155 Eigenvalues --- 0.02171 0.02172 0.02191 0.02208 0.02213 Eigenvalues --- 0.02233 0.02237 0.02257 0.02261 0.02272 Eigenvalues --- 0.02351 0.02400 0.02463 0.02474 0.02729 Eigenvalues --- 0.02865 0.03297 0.03903 0.04933 0.05016 Eigenvalues --- 0.05408 0.05637 0.05669 0.05846 0.05934 Eigenvalues --- 0.06640 0.07503 0.08525 0.09300 0.12675 Eigenvalues --- 0.15032 0.15868 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16015 0.16034 0.16128 0.16151 0.16996 Eigenvalues --- 0.17335 0.18962 0.19319 0.22017 0.22282 Eigenvalues --- 0.22517 0.22885 0.23157 0.23575 0.23857 Eigenvalues --- 0.24113 0.24327 0.24513 0.24905 0.24992 Eigenvalues --- 0.25012 0.25121 0.25538 0.26143 0.26830 Eigenvalues --- 0.27654 0.28114 0.28987 0.29345 0.30019 Eigenvalues --- 0.31757 0.32540 0.33159 0.33744 0.34361 Eigenvalues --- 0.34412 0.34515 0.34587 0.34852 0.35211 Eigenvalues --- 0.35305 0.35377 0.35402 0.35471 0.35544 Eigenvalues --- 0.35643 0.35783 0.35818 0.35938 0.36210 Eigenvalues --- 0.36918 0.39240 0.41444 0.41904 0.42258 Eigenvalues --- 0.42833 0.42955 0.44642 0.45191 0.45956 Eigenvalues --- 0.46389 0.46748 0.47047 0.47144 0.47564 Eigenvalues --- 0.47693 0.48144 0.48733 0.50452 0.52088 Eigenvalues --- 0.52422 0.53153 0.54493 0.55894 0.59292 Eigenvalues --- 0.61737 0.64420 1.22313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.51454938D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12193 0.10277 0.08116 -0.67752 0.29714 RFO-DIIS coefs: 0.07453 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081948 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31797 -0.00003 -0.00005 -0.00005 -0.00009 3.31787 R2 3.23204 0.00002 -0.00001 0.00005 0.00004 3.23208 R3 2.56443 -0.00001 -0.00002 -0.00000 -0.00002 2.56441 R4 2.54016 -0.00000 0.00006 -0.00003 0.00002 2.54018 R5 2.66874 0.00001 0.00001 0.00002 0.00003 2.66877 R6 1.84054 0.00000 0.00000 0.00000 0.00001 1.84055 R7 2.57207 0.00003 0.00002 0.00003 0.00006 2.57213 R8 2.73795 -0.00000 0.00004 -0.00003 0.00002 2.73797 R9 2.54293 -0.00002 -0.00005 0.00001 -0.00004 2.54289 R10 2.45926 -0.00001 -0.00000 -0.00000 -0.00001 2.45926 R11 2.60405 -0.00001 -0.00001 -0.00002 -0.00002 2.60403 R12 2.50940 -0.00000 -0.00002 0.00002 -0.00000 2.50940 R13 2.50462 -0.00000 0.00000 -0.00000 0.00000 2.50462 R14 2.56182 -0.00001 0.00000 -0.00001 -0.00001 2.56181 R15 2.21004 -0.00002 -0.00001 -0.00000 -0.00002 2.21002 R16 2.94480 -0.00001 -0.00009 0.00003 -0.00007 2.94474 R17 2.92147 0.00000 -0.00002 0.00003 0.00002 2.92149 R18 2.89027 0.00001 -0.00005 0.00008 0.00003 2.89030 R19 2.88153 0.00001 -0.00001 0.00003 0.00002 2.88155 R20 2.83732 0.00001 -0.00002 0.00003 0.00001 2.83733 R21 2.07086 0.00001 0.00001 0.00000 0.00002 2.07087 R22 2.06687 0.00000 0.00001 -0.00001 -0.00000 2.06687 R23 2.06104 0.00000 0.00002 -0.00000 0.00002 2.06106 R24 2.63641 0.00001 0.00002 0.00001 0.00003 2.63644 R25 2.63930 -0.00002 -0.00005 0.00000 -0.00004 2.63926 R26 2.06168 -0.00001 -0.00001 0.00000 -0.00001 2.06167 R27 2.06543 0.00000 0.00003 -0.00001 0.00001 2.06544 R28 2.06389 -0.00000 0.00002 -0.00002 -0.00000 2.06389 R29 2.61737 -0.00001 0.00004 -0.00004 -0.00000 2.61737 R30 2.62884 0.00001 0.00002 0.00001 0.00003 2.62887 R31 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R32 2.60158 0.00000 0.00001 -0.00000 0.00001 2.60159 R33 2.76628 0.00001 -0.00002 0.00003 0.00002 2.76630 R34 2.62168 0.00001 -0.00004 0.00004 0.00000 2.62169 R35 2.04610 0.00000 -0.00001 0.00001 0.00000 2.04610 R36 2.62033 -0.00001 -0.00002 -0.00001 -0.00003 2.62030 R37 2.04784 0.00000 -0.00001 0.00001 -0.00000 2.04784 R38 2.04350 0.00001 0.00002 -0.00000 0.00001 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65432 -0.00000 -0.00002 0.00001 -0.00001 2.65431 R41 2.65328 0.00001 -0.00005 0.00005 0.00000 2.65329 R42 2.04281 0.00000 0.00001 0.00000 0.00001 2.04282 R43 2.61424 -0.00001 0.00001 -0.00003 -0.00002 2.61423 R44 2.05127 0.00001 0.00002 -0.00000 0.00002 2.05129 R45 2.61649 -0.00001 0.00003 -0.00003 -0.00000 2.61649 R46 2.04940 -0.00000 0.00001 -0.00002 -0.00000 2.04939 R47 2.65489 0.00000 -0.00004 0.00004 -0.00000 2.65489 R48 2.04988 0.00001 0.00000 0.00001 0.00001 2.04989 R49 2.65257 -0.00001 -0.00002 0.00001 -0.00001 2.65256 R50 2.05019 0.00001 -0.00000 0.00002 0.00001 2.05020 R51 2.68973 0.00001 0.00005 -0.00003 0.00002 2.68975 A1 1.55795 0.00000 -0.00000 0.00002 0.00002 1.55797 A2 1.86440 0.00000 0.00001 0.00002 0.00003 1.86443 A3 2.09113 0.00001 -0.00003 0.00005 0.00001 2.09114 A4 1.91214 0.00000 0.00001 -0.00001 0.00000 1.91215 A5 2.26741 -0.00002 -0.00001 -0.00006 -0.00007 2.26734 A6 1.95069 0.00001 -0.00000 0.00000 -0.00000 1.95069 A7 1.78025 0.00000 -0.00002 0.00003 0.00001 1.78025 A8 1.78538 0.00003 -0.00002 0.00007 0.00005 1.78543 A9 1.86449 0.00001 0.00000 0.00004 0.00005 1.86454 A10 1.89857 0.00000 0.00004 -0.00001 0.00004 1.89861 A11 1.93297 -0.00000 -0.00002 0.00002 0.00000 1.93297 A12 1.92264 -0.00001 0.00001 -0.00001 -0.00001 1.92263 A13 1.91534 0.00000 0.00006 -0.00002 0.00003 1.91537 A14 1.92878 -0.00000 -0.00008 -0.00003 -0.00011 1.92868 A15 1.93832 0.00000 -0.00003 0.00002 -0.00001 1.93831 A16 1.95786 -0.00000 -0.00001 0.00003 0.00003 1.95789 A17 1.84965 0.00000 0.00006 -0.00003 0.00003 1.84967 A18 1.92984 0.00000 0.00008 -0.00003 0.00005 1.92990 A19 1.90627 -0.00000 -0.00006 0.00002 -0.00004 1.90623 A20 1.87862 -0.00000 -0.00006 -0.00001 -0.00007 1.87855 A21 1.93246 0.00000 0.00000 0.00001 0.00001 1.93247 A22 1.89974 0.00000 0.00002 0.00001 0.00003 1.89977 A23 1.87581 -0.00000 -0.00006 0.00002 -0.00004 1.87577 A24 1.89798 0.00000 0.00011 -0.00004 0.00007 1.89805 A25 1.95728 -0.00000 -0.00011 0.00001 -0.00009 1.95719 A26 1.89959 0.00000 0.00004 -0.00001 0.00003 1.89962 A27 2.14033 -0.00001 -0.00002 -0.00002 -0.00004 2.14029 A28 2.11315 -0.00000 0.00001 0.00001 0.00002 2.11316 A29 2.02967 0.00001 0.00001 0.00001 0.00002 2.02969 A30 1.92668 -0.00001 0.00002 -0.00004 -0.00003 1.92665 A31 1.93252 -0.00000 -0.00001 -0.00001 -0.00002 1.93250 A32 1.92705 0.00000 0.00003 -0.00000 0.00003 1.92708 A33 1.89481 0.00000 -0.00004 0.00002 -0.00001 1.89479 A34 1.89181 0.00000 0.00001 0.00002 0.00003 1.89184 A35 1.88990 -0.00000 -0.00001 0.00001 0.00000 1.88990 A36 1.98689 0.00000 0.00002 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2.13629 0.00001 0.00006 0.00002 0.00008 2.13637 A56 2.21557 0.00000 -0.00007 0.00002 -0.00005 2.21552 A57 1.92804 -0.00001 0.00000 -0.00004 -0.00004 1.92800 A58 2.10400 0.00001 0.00001 0.00005 0.00006 2.10406 A59 2.25108 -0.00000 -0.00002 -0.00000 -0.00002 2.25106 A60 2.06813 -0.00001 -0.00000 -0.00002 -0.00002 2.06811 A61 2.08392 0.00001 -0.00002 0.00002 0.00001 2.08393 A62 2.13113 0.00000 0.00002 -0.00000 0.00001 2.13114 A63 2.12124 -0.00001 0.00003 -0.00004 -0.00001 2.12123 A64 2.09215 0.00001 -0.00000 0.00001 0.00001 2.09217 A65 2.06979 0.00000 -0.00003 0.00003 -0.00000 2.06979 A66 2.01549 -0.00002 0.00002 -0.00006 -0.00004 2.01545 A67 2.11546 0.00001 0.00002 0.00001 0.00002 2.11548 A68 2.15221 0.00001 -0.00003 0.00005 0.00002 2.15222 A69 2.11162 0.00000 0.00001 -0.00001 0.00000 2.11162 A70 2.09763 -0.00000 -0.00001 0.00001 -0.00001 2.09762 A71 2.07394 0.00000 0.00000 0.00000 0.00001 2.07395 A72 2.11132 -0.00001 0.00001 -0.00003 -0.00002 2.11130 A73 2.07349 0.00000 -0.00001 0.00002 0.00000 2.07349 A74 2.09838 0.00001 0.00000 0.00001 0.00001 2.09839 A75 2.09258 0.00000 0.00004 -0.00002 0.00002 2.09260 A76 2.09990 -0.00000 0.00000 -0.00000 -0.00000 2.09990 A77 2.09071 -0.00000 -0.00004 0.00002 -0.00002 2.09069 A78 2.09263 0.00001 0.00003 -0.00000 0.00003 2.09266 A79 2.10067 -0.00000 -0.00000 -0.00002 -0.00002 2.10065 A80 2.08989 -0.00000 -0.00003 0.00002 -0.00001 2.08987 A81 2.08843 -0.00001 -0.00006 0.00003 -0.00003 2.08840 A82 2.09707 -0.00000 0.00004 -0.00002 0.00002 2.09709 A83 2.09768 0.00001 0.00002 -0.00001 0.00001 2.09770 A84 3.14196 0.00002 -0.00005 0.00020 0.00015 3.14211 A85 3.14205 0.00001 0.00018 -0.00015 0.00003 3.14208 D1 0.00802 0.00000 -0.00001 0.00002 0.00002 0.00803 D2 -3.12960 -0.00000 0.00009 -0.00004 0.00005 -3.12955 D3 -0.00649 -0.00000 -0.00001 -0.00002 -0.00003 -0.00652 D4 -3.13653 0.00000 0.00010 -0.00004 0.00006 -3.13646 D5 -2.87972 -0.00000 0.00037 -0.00022 0.00015 -2.87957 D6 -0.80470 -0.00000 0.00040 -0.00021 0.00019 -0.80451 D7 1.31834 -0.00001 0.00031 -0.00023 0.00008 1.31843 D8 3.00435 0.00000 -0.00018 0.00017 -0.00002 3.00433 D9 0.01566 0.00001 0.00005 0.00025 0.00031 0.01597 D10 -1.03744 -0.00000 -0.00017 0.00019 0.00002 -1.03742 D11 1.04797 0.00000 -0.00003 0.00016 0.00013 1.04810 D12 3.10260 0.00001 -0.00001 0.00016 0.00015 3.10275 D13 1.91592 -0.00001 -0.00046 0.00010 -0.00037 1.91556 D14 -2.28185 -0.00000 -0.00032 0.00006 -0.00026 -2.28211 D15 -0.22722 0.00000 -0.00030 0.00006 -0.00023 -0.22746 D16 -0.02248 -0.00001 -0.00005 -0.00015 -0.00020 -0.02267 D17 3.12918 -0.00000 -0.00004 -0.00007 -0.00011 3.12907 D18 -2.99091 -0.00000 0.00022 -0.00007 0.00016 -2.99075 D19 0.16075 -0.00000 0.00023 0.00001 0.00024 0.16099 D20 -0.00709 0.00000 0.00002 -0.00002 0.00001 -0.00708 D21 3.13033 0.00000 -0.00008 0.00005 -0.00003 3.13030 D22 0.00194 -0.00000 -0.00003 -0.00000 -0.00003 0.00191 D23 3.13959 -0.00000 -0.00013 0.00006 -0.00007 3.13953 D24 -0.00440 -0.00001 -0.00004 -0.00029 -0.00033 -0.00473 D25 3.12846 -0.00000 -0.00002 -0.00006 -0.00008 3.12838 D26 0.01820 0.00000 0.00002 -0.00003 -0.00001 0.01819 D27 -3.13403 -0.00000 0.00001 -0.00010 -0.00009 -3.13412 D28 -0.00841 0.00001 0.00002 0.00020 0.00022 -0.00819 D29 -3.14107 -0.00000 -0.00001 -0.00003 -0.00004 -3.14110 D30 -0.95130 0.00000 0.00012 0.00009 0.00021 -0.95109 D31 1.21817 0.00001 0.00021 0.00010 0.00030 1.21847 D32 -3.01955 0.00000 0.00017 0.00008 0.00025 -3.01930 D33 -3.01061 -0.00000 0.00007 0.00008 0.00014 -3.01047 D34 -0.84114 0.00000 0.00015 0.00008 0.00023 -0.84091 D35 1.20432 -0.00000 0.00011 0.00007 0.00018 1.20451 D36 1.14517 0.00000 0.00013 0.00013 0.00026 1.14543 D37 -2.96854 0.00001 0.00021 0.00014 0.00035 -2.96819 D38 -0.92307 0.00000 0.00018 0.00012 0.00030 -0.92278 D39 1.28136 -0.00000 -0.00015 -0.00006 -0.00021 1.28114 D40 -0.80511 -0.00001 -0.00025 -0.00005 -0.00030 -0.80541 D41 -2.90675 -0.00001 -0.00030 -0.00002 -0.00032 -2.90706 D42 -2.96365 0.00001 -0.00012 -0.00002 -0.00013 -2.96378 D43 1.23307 0.00000 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0.00021 0.00002 0.00022 1.05188 D62 -1.04123 0.00000 0.00021 0.00001 0.00022 -1.04102 D63 1.77945 -0.00000 0.00066 -0.00006 0.00060 1.78005 D64 -1.35769 -0.00000 0.00077 -0.00013 0.00064 -1.35705 D65 -2.32956 0.00000 0.00068 -0.00003 0.00065 -2.32891 D66 0.81649 0.00000 0.00079 -0.00009 0.00069 0.81718 D67 -0.24861 0.00000 0.00063 -0.00003 0.00060 -0.24802 D68 2.89743 0.00000 0.00073 -0.00010 0.00064 2.89807 D69 0.00001 -0.00000 -0.00019 -0.00003 -0.00022 -0.00021 D70 3.12826 -0.00000 -0.00020 -0.00004 -0.00024 3.12803 D71 -3.13122 -0.00000 0.00004 -0.00005 -0.00001 -3.13123 D72 -0.00297 -0.00000 0.00003 -0.00005 -0.00003 -0.00299 D73 -3.13086 0.00000 0.00021 -0.00001 0.00021 -3.13066 D74 0.01670 0.00000 0.00021 -0.00000 0.00021 0.01692 D75 0.00054 0.00000 -0.00001 0.00001 -0.00000 0.00054 D76 -3.13508 0.00000 -0.00001 0.00001 0.00001 -3.13507 D77 3.13211 0.00000 -0.00005 0.00005 0.00000 3.13211 D78 -0.00728 0.00000 -0.00003 0.00002 -0.00001 -0.00730 D79 0.00363 0.00000 -0.00004 0.00006 0.00002 0.00364 D80 -3.13577 0.00000 -0.00002 0.00002 0.00001 -3.13576 D81 0.00102 0.00000 0.00000 0.00003 0.00003 0.00106 D82 -3.14033 -0.00000 -0.00004 0.00001 -0.00003 -3.14036 D83 3.13653 0.00000 0.00000 0.00003 0.00003 3.13655 D84 -0.00483 -0.00000 -0.00004 0.00001 -0.00003 -0.00486 D85 0.00412 0.00000 0.00003 0.00002 0.00004 0.00416 D86 3.13292 0.00000 -0.00010 0.00004 -0.00006 3.13285 D87 -3.13322 0.00000 0.00013 -0.00005 0.00008 -3.13314 D88 -0.00443 0.00000 0.00001 -0.00003 -0.00003 -0.00445 D89 3.13570 -0.00000 -0.00062 -0.00017 -0.00078 3.13491 D90 -0.00630 -0.00000 -0.00065 -0.00012 -0.00077 -0.00707 D91 -0.01033 -0.00000 -0.00073 -0.00009 -0.00082 -0.01115 D92 3.13086 -0.00000 -0.00076 -0.00004 -0.00081 3.13005 D93 3.14118 0.00000 0.00002 0.00002 0.00004 3.14122 D94 -0.00188 0.00000 0.00003 -0.00001 0.00002 -0.00186 D95 -0.00263 0.00000 -0.00000 0.00006 0.00005 -0.00258 D96 3.13750 0.00000 0.00001 0.00002 0.00003 3.13753 D97 3.13978 -0.00000 -0.00000 -0.00007 -0.00007 3.13972 D98 -0.00033 -0.00000 -0.00001 -0.00003 -0.00004 -0.00038 D99 -0.00205 -0.00000 0.00004 -0.00005 -0.00001 -0.00205 D100 3.14102 0.00000 0.00002 -0.00001 0.00001 3.14104 D101 3.13969 -0.00000 -0.00007 0.00002 -0.00005 3.13964 D102 -0.00238 -0.00000 -0.00010 -0.00000 -0.00010 -0.00249 D103 -0.00150 -0.00000 -0.00004 -0.00003 -0.00006 -0.00157 D104 3.13961 -0.00000 -0.00006 -0.00005 -0.00012 3.13950 D105 -3.13940 0.00000 0.00006 -0.00001 0.00005 -3.13936 D106 0.00215 0.00000 0.00005 -0.00002 0.00004 0.00219 D107 0.00179 0.00000 0.00002 0.00004 0.00006 0.00185 D108 -3.13984 0.00000 0.00002 0.00003 0.00005 -3.13978 D109 0.00016 0.00000 0.00002 0.00000 0.00003 0.00019 D110 -3.14136 0.00000 0.00001 -0.00001 -0.00000 -3.14136 D111 -3.14096 0.00000 0.00005 0.00003 0.00008 -3.14088 D112 0.00070 0.00000 0.00003 0.00002 0.00005 0.00075 D113 -0.00074 -0.00000 0.00000 -0.00002 -0.00002 -0.00076 D114 3.14075 -0.00000 -0.00001 -0.00002 -0.00003 3.14071 D115 3.14089 -0.00000 0.00001 -0.00002 -0.00001 3.14088 D116 -0.00081 -0.00000 -0.00001 -0.00002 -0.00002 -0.00083 D117 0.00092 -0.00000 0.00000 0.00002 0.00002 0.00094 D118 -3.14059 -0.00000 -0.00001 0.00000 -0.00000 -3.14059 D119 -3.14074 0.00000 0.00002 0.00002 0.00004 -3.14070 D120 0.00093 -0.00000 0.00001 0.00001 0.00002 0.00095 D121 -0.00064 0.00000 -0.00001 -0.00001 -0.00002 -0.00066 D122 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D123 3.14106 0.00000 0.00000 -0.00001 -0.00001 3.14105 D124 -0.00061 0.00000 0.00001 0.00000 0.00001 -0.00059 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002912 0.000006 NO RMS Displacement 0.000820 0.000004 NO Predicted change in Energy=-4.130337D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762043 -1.455461 2.590570 2 9 0 -3.561740 -1.046925 1.719152 3 9 0 -6.947720 -0.993088 -1.521949 4 8 0 -0.807721 0.398304 -1.194550 5 7 0 -2.257019 1.996868 0.867046 6 7 0 1.600833 -1.023331 0.196195 7 7 0 -2.030569 2.790808 -0.215083 8 7 0 -3.938526 3.410218 0.845984 9 7 0 8.794283 0.587199 -1.735890 10 6 0 -1.523906 -0.145731 -0.105714 11 6 0 -0.842229 -1.500913 0.250736 12 6 0 -1.428313 0.829503 1.090051 13 6 0 -2.985896 -0.386786 -0.484915 14 6 0 -0.760135 -2.410742 -0.970183 15 6 0 0.517397 -1.308976 0.858137 16 6 0 -3.939354 -0.824155 0.434899 17 6 0 -3.439224 -0.163281 -1.786888 18 6 0 2.690279 -0.894935 1.030149 19 6 0 -5.271870 -1.035131 0.121425 20 6 0 -4.765849 -0.362299 -2.155288 21 6 0 -3.400380 2.371795 1.469462 22 6 0 2.418237 -1.092897 2.365106 23 6 0 -5.660409 -0.796277 -1.188800 24 6 0 3.998489 -0.576537 0.455601 25 6 0 -3.068316 3.618229 -0.172477 26 6 0 5.138542 -0.427113 1.262357 27 6 0 4.131829 -0.414348 -0.932670 28 6 0 6.369858 -0.128381 0.707033 29 6 0 5.358785 -0.115620 -1.500493 30 6 0 6.491009 0.029867 -0.683666 31 6 0 7.755490 0.336062 -1.260965 32 1 0 -1.480831 -1.969883 1.007811 33 1 0 -0.388423 1.150150 1.199953 34 1 0 -1.755397 0.369084 2.023099 35 1 0 -0.120408 -1.965576 -1.733617 36 1 0 -1.752302 -2.573071 -1.398979 37 1 0 -0.343044 -3.381706 -0.694341 38 1 0 -1.067500 1.334478 -1.263293 39 1 0 -2.717914 0.171421 -2.524713 40 1 0 -5.976013 -1.370405 0.872506 41 1 0 -5.105881 -0.186622 -3.169122 42 1 0 -3.784248 1.870489 2.347371 43 1 0 3.092414 -1.056208 3.208950 44 1 0 -3.188797 4.403795 -0.905252 45 1 0 5.064600 -0.544971 2.338901 46 1 0 3.253478 -0.527277 -1.558664 47 1 0 7.243283 -0.015593 1.340358 48 1 0 5.450685 0.006787 -2.574562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429602 0.000000 3 F 8.750260 4.687483 0.000000 4 O 4.497526 4.261804 6.304185 0.000000 5 N 4.899373 3.419512 6.053909 2.984301 0.000000 6 N 2.573584 5.382575 8.719557 3.123515 4.945166 7 N 5.805272 4.562231 6.340673 2.859859 1.361112 8 N 6.986686 4.557468 5.835363 4.799724 2.196695 9 N 9.349203 12.933638 15.822571 9.619107 11.440880 10 C 3.769735 2.880113 5.669346 1.412254 2.464640 11 C 2.837354 3.123794 6.377877 2.386853 3.823080 12 C 3.502897 2.910028 6.372459 2.406340 1.448870 13 C 4.964648 2.371770 4.139938 2.421651 2.835643 14 C 3.988552 4.116006 6.371844 2.818394 5.004308 15 C 1.755743 4.177245 7.841719 2.980649 4.315793 16 C 5.210433 1.357028 3.592778 3.735859 3.312880 17 C 6.203428 3.617755 3.615012 2.755186 3.620390 18 C 2.543069 6.291707 9.970650 4.342552 5.732791 19 C 6.533106 2.340388 2.347535 4.869821 4.340311 20 C 7.367210 4.114593 2.357874 4.143467 4.581966 21 C 5.764594 3.431622 5.731893 4.208743 1.345641 22 C 1.710341 6.014940 10.141021 5.030074 5.800764 23 C 7.481046 3.594916 1.344207 4.997563 4.859138 24 C 3.975573 7.679511 11.131203 5.174259 6.776657 25 C 6.931697 5.058200 6.175361 4.064831 2.089886 26 C 4.687792 8.734285 12.415732 6.486581 7.792706 27 C 4.985238 8.162311 11.110292 5.012797 7.061892 28 C 6.062708 10.025205 13.530482 7.443860 8.886241 29 C 6.297778 9.529386 12.337765 6.195442 8.250353 30 C 6.763718 10.391861 13.503651 7.325859 9.099549 31 C 8.182431 11.784458 14.765471 8.563694 10.370007 32 H 2.792891 2.384961 6.102515 3.303298 4.044428 33 H 3.169637 3.894438 7.417991 2.544549 2.078319 34 H 3.160458 2.315241 6.432969 3.354432 2.058583 35 H 4.442695 4.960676 6.899473 2.520103 5.198993 36 H 4.846389 3.914834 5.431743 3.124595 5.125813 37 H 3.965132 4.651468 7.071929 3.841172 5.918639 38 H 5.097377 4.559308 6.329411 0.973978 2.528253 39 H 6.397107 4.495198 4.500319 2.338728 3.879267 40 H 6.954163 2.578791 2.611512 5.840573 5.016919 41 H 8.319648 5.198049 2.599217 4.766052 5.401324 42 H 5.638250 2.992570 5.760145 4.855126 2.130672 43 H 2.443854 6.818896 11.099084 6.059494 6.589554 44 H 7.884212 6.061100 6.605766 4.668745 3.130902 45 H 4.405034 8.663128 12.625482 6.918034 7.888815 46 H 4.927973 7.580324 10.211893 4.181221 6.528473 47 H 6.755940 10.860740 14.509751 8.450783 9.722642 48 H 7.127420 10.038431 12.483115 6.420697 8.672588 6 7 8 9 10 6 N 0.000000 7 N 5.282413 0.000000 8 N 7.124822 2.269325 0.000000 9 N 7.620531 11.151062 13.295110 0.000000 10 C 3.259651 2.981934 4.402374 10.471853 0.000000 11 C 2.489902 4.477501 5.836145 10.058294 1.558287 12 C 3.661652 2.431626 3.608438 10.608776 1.545986 13 C 4.680511 3.329049 4.134736 11.886388 1.529482 14 C 2.976494 5.407431 6.876352 10.042952 2.541836 15 C 1.301382 4.944913 6.490470 8.878700 2.539501 16 C 5.548903 4.139311 4.254281 12.994221 2.566498 17 C 5.484020 3.630637 4.466679 12.256611 2.548548 18 C 1.377991 6.117329 7.906284 6.863422 4.428414 19 C 6.873120 5.025642 4.697225 14.280695 3.858738 20 C 6.819170 4.603069 4.891216 13.599803 3.841595 21 C 6.177396 2.211255 1.325386 12.734555 3.512872 22 C 2.318872 6.444566 7.936890 7.764977 4.747902 23 C 7.395634 5.195290 4.979942 14.531051 4.325152 24 C 2.452686 6.938182 8.890603 5.399682 5.567541 25 C 6.594009 1.327916 1.355653 12.343123 4.069036 26 C 3.742668 7.995873 9.863652 4.835573 6.807276 27 C 2.837453 6.983059 9.106127 4.835984 5.722181 28 C 4.879087 8.940869 10.899714 3.515362 7.935513 29 C 4.221954 8.043765 10.216530 3.514544 7.022660 30 C 5.079095 8.969931 11.069861 2.592849 8.037645 31 C 6.469241 10.143303 12.273536 1.169494 9.363436 32 H 3.324354 4.945893 5.917089 10.938215 2.137597 33 H 3.112666 2.718590 4.223321 9.657028 2.161804 34 H 4.067023 3.309067 3.924302 11.201488 2.202377 35 H 2.752212 5.345826 7.080363 9.272992 2.816330 36 H 4.023654 5.500022 6.754198 11.015048 2.759833 37 H 3.183338 6.416959 7.837750 10.016376 3.494631 38 H 3.848294 2.036454 4.123171 9.901341 1.933731 39 H 5.242361 3.559217 4.831284 11.546680 2.716211 40 H 7.614884 5.836529 5.196770 15.126057 4.719957 41 H 7.550196 5.200863 5.515528 13.995268 4.713458 42 H 6.480806 3.238603 2.156091 13.286809 3.897681 43 H 3.361932 7.264193 8.658331 7.724219 5.755552 44 H 7.321710 2.102273 2.148515 12.603594 4.910123 45 H 4.100939 8.245707 9.946286 5.638818 7.038746 46 H 2.461064 6.382480 8.544655 5.654555 5.007998 47 H 5.844818 9.813237 11.705275 3.497465 8.886601 48 H 4.853823 8.323885 10.556551 3.495698 7.400229 11 12 13 14 15 11 C 0.000000 12 C 2.545346 0.000000 13 C 2.525424 2.527042 0.000000 14 C 1.524851 3.897463 3.047277 0.000000 15 C 1.501452 2.900460 3.863584 2.487716 0.000000 16 C 3.175548 3.077196 1.395146 3.820857 4.502978 17 C 3.561678 3.647761 1.396637 3.591045 4.895265 18 C 3.667875 4.465432 5.896830 4.266657 2.218657 19 C 4.455939 4.380414 2.452280 4.841453 5.842375 20 C 4.741328 4.805389 2.441102 4.652563 6.155455 21 C 4.798677 2.532127 3.406047 5.982928 5.410247 22 C 3.907388 4.485236 6.150274 4.791964 2.435332 23 C 5.077759 5.074146 2.795739 5.164008 6.528254 24 C 4.932442 5.641778 7.049979 5.295438 3.580014 25 C 5.598231 3.472834 4.018029 6.504808 6.180361 26 C 6.160036 6.688225 8.310299 6.611611 4.721870 27 C 5.227076 6.045970 7.131848 5.283778 4.131764 28 C 7.355695 7.866112 9.434916 7.671963 5.972264 29 C 6.590782 7.325904 8.410626 6.556675 5.516002 30 C 7.549356 8.154824 9.488142 7.656223 6.312979 31 C 8.920790 9.492787 10.793616 8.952394 7.719245 32 H 1.095859 2.801086 2.645685 2.150865 2.110003 33 H 2.852207 1.093739 3.456562 4.186599 2.642848 34 H 2.733503 1.090664 2.894063 4.204488 3.055915 35 H 2.162082 4.182845 3.501836 1.090989 2.748656 36 H 2.167791 4.228209 2.671537 1.092983 3.441517 37 H 2.163270 4.700653 3.999759 1.092165 2.728874 38 H 3.222184 2.433806 2.692371 3.769225 3.741686 39 H 3.744064 3.893926 2.131710 3.594028 4.909429 40 H 5.172946 5.056530 3.427958 5.628782 6.493716 41 H 5.621523 5.718178 3.426276 5.354209 7.007121 42 H 4.941428 2.866171 3.708707 6.203255 5.552564 43 H 4.942692 5.336911 7.144132 5.843120 3.495844 44 H 6.458194 4.456018 4.813265 7.234676 7.034285 45 H 6.337577 6.753276 8.532845 6.954040 4.842873 46 H 4.582217 5.547586 6.332650 4.472453 3.733380 47 H 8.292705 8.716274 10.397380 8.667759 6.866071 48 H 7.060895 7.837529 8.700426 6.855127 6.152397 16 17 18 19 20 16 C 0.000000 17 C 2.371333 0.000000 18 C 6.656679 6.785412 0.000000 19 C 1.385054 2.785745 8.015064 0.000000 20 C 2.757803 1.391137 8.125550 2.427382 0.000000 21 C 3.402192 4.126977 6.925363 4.114222 4.741159 22 C 6.649579 7.239689 1.376701 8.010942 8.519322 23 C 2.366264 2.385803 8.641034 1.387337 1.386605 24 C 7.941731 7.779402 1.463863 9.287709 9.147473 25 C 4.567536 4.128404 7.414606 5.157110 4.760017 26 C 9.124173 9.107445 2.503351 10.490381 10.477665 27 C 8.196474 7.623225 2.482275 9.482935 8.981436 28 C 10.336247 10.121212 3.772440 11.691662 11.500068 29 C 9.523820 8.802797 3.759309 10.792912 10.148784 30 C 10.524877 9.993194 4.270593 11.838400 11.359416 31 C 11.873982 11.218180 5.693937 13.172065 12.572648 32 H 2.772230 3.861276 4.307455 4.003926 4.835377 33 H 4.134283 4.466957 3.699948 5.457722 5.719004 34 H 2.952265 4.199367 4.727339 4.237189 5.201602 35 H 4.537583 3.776989 4.084683 5.553780 4.932386 36 H 3.347389 2.967030 5.334167 4.130890 3.813265 37 H 4.555184 4.597635 4.284734 5.519531 5.550891 38 H 3.973801 2.853508 4.934680 5.020878 4.165633 39 H 3.352968 1.084758 6.559171 3.870466 2.148341 40 H 2.153571 3.868439 8.680757 1.082750 3.412962 41 H 3.841380 2.165378 8.883451 3.402237 1.083671 42 H 3.307977 4.620321 7.162552 3.951011 5.120823 43 H 7.562736 8.271518 2.221463 8.915969 9.539857 44 H 5.448926 4.658130 8.147752 5.913981 5.173522 45 H 9.207299 9.459537 2.733625 10.583009 10.810590 46 H 7.469891 6.706477 2.674756 8.704147 8.043183 47 H 11.248334 11.131821 4.647507 12.615638 12.512355 48 H 9.895461 8.926355 4.628918 11.105274 10.231793 21 22 23 24 25 21 C 0.000000 22 C 6.831002 0.000000 23 C 4.712829 8.830785 0.000000 24 C 8.028938 2.531804 9.800339 0.000000 25 C 2.088020 7.663962 5.219168 8.241983 0.000000 26 C 8.988324 3.009881 11.079792 1.404601 9.261536 27 C 8.382542 3.777850 9.803030 1.404058 8.287440 28 C 10.113838 4.392584 12.197032 2.426407 10.192632 29 C 9.577622 4.954266 11.044595 2.426758 9.312427 30 C 10.390389 5.209902 12.189940 2.806833 10.223422 31 C 11.664171 6.608826 13.463794 4.230189 11.362756 32 H 4.769482 4.220674 4.865319 5.680606 5.927916 33 H 3.261432 3.777060 6.106435 4.772892 3.893175 34 H 2.650157 4.435491 5.188784 6.038083 4.135366 35 H 6.311159 4.899574 5.688207 4.866971 6.504322 36 H 5.949438 5.809703 4.298194 6.363742 6.447356 37 H 6.865284 4.714184 5.933237 5.295303 7.529843 38 H 3.739827 5.586394 5.063642 5.680740 3.226247 39 H 4.610948 7.203395 3.373333 7.385918 4.187635 40 H 4.581954 8.530434 2.162917 10.014725 5.867977 41 H 5.565131 9.384102 2.144960 9.807150 5.254373 42 H 1.081382 6.874067 4.810003 8.374826 3.149093 43 H 7.545423 1.080709 9.798963 2.938025 8.440321 44 H 3.132580 8.505746 5.764547 8.849446 1.081013 45 H 8.995518 2.702618 11.293080 2.164350 9.475420 46 H 7.864350 4.051361 8.925611 2.148193 7.685819 47 H 10.908889 5.048937 13.172372 3.409714 11.037320 48 H 10.014427 5.899607 11.225936 3.410429 9.559598 26 27 28 29 30 26 C 0.000000 27 C 2.414907 0.000000 28 C 1.383388 2.789117 0.000000 29 C 2.789063 1.384587 2.428087 0.000000 30 C 2.413504 2.413516 1.404908 1.403676 0.000000 31 C 3.714567 3.715079 2.451266 2.450630 1.423356 32 H 6.801546 6.138982 8.069380 7.517328 8.391086 33 H 5.747955 5.237214 6.895793 6.474950 7.220086 34 H 6.981336 6.633986 8.246167 7.953755 8.685900 35 H 6.244940 4.596667 7.173256 5.787766 6.985344 36 H 7.692306 6.284945 8.739638 7.524422 8.674050 37 H 6.527332 5.374616 7.590192 6.620275 7.638273 38 H 6.927991 5.495519 7.831758 6.592130 7.692141 39 H 8.742085 7.056679 9.649957 8.146440 9.392219 40 H 11.161322 10.312186 12.409292 11.648315 12.641562 41 H 11.164409 9.507306 12.112826 10.597103 11.862218 42 H 9.277521 8.868113 10.478170 10.116607 10.869958 43 H 2.893377 4.318030 4.226357 5.310368 5.280386 44 H 9.868170 8.763950 10.700840 9.687135 10.624453 45 H 1.085498 3.404453 2.130783 3.874511 3.391312 46 H 3.394357 1.084492 3.873542 2.145964 3.399653 47 H 2.146013 3.873862 1.084755 3.410539 2.159781 48 H 3.873971 2.147684 3.410574 1.084921 2.158308 31 32 33 34 35 31 C 0.000000 32 H 9.786437 0.000000 33 H 8.546472 3.311325 0.000000 34 H 10.061965 2.564559 1.776584 0.000000 35 H 8.218924 3.060425 4.287822 4.715586 0.000000 36 H 9.943853 2.496031 4.740990 4.512971 1.773165 37 H 8.929116 2.486991 4.912038 4.842277 1.770617 38 H 8.879301 4.030825 2.561778 3.493645 3.465335 39 H 10.550657 4.312110 4.500842 4.652753 3.455377 40 H 14.000640 4.536998 6.138532 4.707790 6.436942 41 H 13.012653 5.811005 6.567357 6.204330 5.484551 42 H 12.187703 4.674250 3.656102 2.544721 6.692801 43 H 6.607787 5.156974 4.584791 5.190277 5.964742 44 H 11.681199 6.870278 4.781233 5.187366 7.118293 45 H 4.579972 6.829703 5.822894 6.888221 6.744467 46 H 4.593702 5.575086 4.866947 6.222646 3.671841 47 H 2.674490 8.946508 7.721503 9.032738 8.214360 48 H 2.673217 8.049008 7.046235 8.555546 5.969462 36 37 38 39 40 36 H 0.000000 37 H 1.770992 0.000000 38 H 3.969421 4.805302 0.000000 39 H 3.119603 4.649192 2.380704 0.000000 40 H 4.944268 6.183097 5.997627 4.953133 0.000000 41 H 4.480518 6.246417 4.717462 2.499168 4.300374 42 H 6.157043 6.977066 4.550266 5.268881 4.181203 43 H 6.856031 5.696138 6.559057 8.254810 9.369848 44 H 7.140304 8.291973 3.748173 4.556026 6.653598 45 H 8.034618 6.818374 7.356003 9.205189 11.168115 46 H 5.410047 4.672236 4.714258 6.089249 9.581490 47 H 9.745010 8.545354 8.813104 10.686403 13.296774 48 H 7.740845 6.970251 6.780038 8.170410 12.014506 41 42 43 44 45 41 H 0.000000 42 H 6.034079 0.000000 43 H 10.423436 7.523055 0.000000 44 H 5.465550 4.165544 9.283960 0.000000 45 H 11.571751 9.172602 2.215371 10.155461 0.000000 46 H 8.519889 8.398570 4.799569 8.139123 4.297848 47 H 13.147871 11.232890 4.669501 11.549981 2.454382 48 H 10.575065 10.629336 6.335647 9.836713 4.959397 46 47 48 46 H 0.000000 47 H 4.958296 0.000000 48 H 2.478909 4.305869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935590 0.0605596 0.0594172 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8874121367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000038 -0.000058 0.000040 Rot= 1.000000 -0.000032 -0.000002 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2265 2150. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990701 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012891 -0.000003231 -0.000014376 2 9 -0.000001339 -0.000005385 -0.000002160 3 9 0.000011623 0.000003530 0.000003628 4 8 -0.000003340 0.000000118 0.000002697 5 7 0.000003506 -0.000012730 -0.000003542 6 7 0.000004481 0.000002153 0.000001634 7 7 0.000008599 0.000014012 0.000009879 8 7 0.000019163 -0.000002836 0.000010018 9 7 -0.000004285 -0.000000564 0.000001067 10 6 0.000016621 -0.000002996 -0.000004057 11 6 -0.000003956 0.000004714 -0.000004742 12 6 -0.000004979 0.000007060 0.000006301 13 6 -0.000007903 0.000002847 -0.000014815 14 6 0.000001480 -0.000008988 -0.000011921 15 6 0.000002056 -0.000002400 0.000016933 16 6 -0.000009772 -0.000003595 0.000006745 17 6 0.000001133 0.000001929 0.000003849 18 6 -0.000016855 -0.000003121 -0.000004344 19 6 0.000015539 0.000001873 0.000006276 20 6 -0.000003201 0.000001020 0.000002433 21 6 -0.000007101 -0.000003061 0.000008358 22 6 0.000014094 -0.000003233 0.000003242 23 6 -0.000015023 0.000002322 -0.000019659 24 6 0.000009399 0.000000869 0.000003871 25 6 -0.000020566 -0.000005048 -0.000003446 26 6 0.000003019 -0.000000324 -0.000001659 27 6 0.000000564 0.000002436 -0.000015547 28 6 -0.000005455 -0.000002997 0.000006607 29 6 -0.000002506 0.000001096 0.000011362 30 6 0.000000059 0.000000285 -0.000010032 31 6 0.000004331 0.000008643 0.000007939 32 1 -0.000000649 -0.000000577 -0.000001309 33 1 0.000001930 -0.000003274 0.000003716 34 1 -0.000001851 -0.000003504 -0.000002297 35 1 0.000000592 0.000005281 -0.000000389 36 1 0.000000989 0.000002794 -0.000003262 37 1 -0.000000820 0.000002455 -0.000005005 38 1 -0.000002701 0.000002347 0.000000474 39 1 0.000004830 0.000004577 0.000002386 40 1 -0.000002808 -0.000002498 -0.000003987 41 1 0.000000130 0.000004605 -0.000001658 42 1 -0.000001571 -0.000004595 0.000002863 43 1 0.000001397 -0.000005675 -0.000002718 44 1 0.000001510 0.000000939 0.000005419 45 1 -0.000001113 -0.000003141 0.000000739 46 1 0.000001232 0.000002961 0.000002826 47 1 0.000001571 -0.000001492 0.000001504 48 1 0.000000837 0.000004398 -0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020566 RMS 0.000006684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012597 RMS 0.000003169 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= -3.98D-08 DEPred=-4.13D-08 R= 9.64D-01 Trust test= 9.64D-01 RLast= 2.93D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00219 0.00466 0.00499 0.00704 Eigenvalues --- 0.00966 0.01023 0.01288 0.01473 0.01576 Eigenvalues --- 0.01716 0.01789 0.01810 0.01971 0.02032 Eigenvalues --- 0.02042 0.02108 0.02118 0.02127 0.02149 Eigenvalues --- 0.02171 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02228 0.02236 0.02256 0.02260 0.02271 Eigenvalues --- 0.02354 0.02450 0.02461 0.02548 0.02790 Eigenvalues --- 0.03386 0.03830 0.04155 0.04935 0.05019 Eigenvalues --- 0.05430 0.05630 0.05668 0.05837 0.05986 Eigenvalues --- 0.06588 0.07511 0.08370 0.09294 0.12687 Eigenvalues --- 0.15050 0.15590 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16039 0.16131 0.16165 0.17030 Eigenvalues --- 0.17342 0.18990 0.19434 0.21940 0.22095 Eigenvalues --- 0.22506 0.22704 0.22975 0.23415 0.23891 Eigenvalues --- 0.24208 0.24303 0.24538 0.24915 0.24964 Eigenvalues --- 0.25019 0.25145 0.25578 0.26122 0.26397 Eigenvalues --- 0.27655 0.28048 0.29159 0.29334 0.29970 Eigenvalues --- 0.30797 0.32399 0.32938 0.33560 0.34339 Eigenvalues --- 0.34379 0.34520 0.34599 0.34850 0.35264 Eigenvalues --- 0.35297 0.35379 0.35398 0.35462 0.35534 Eigenvalues --- 0.35641 0.35751 0.35824 0.35933 0.36166 Eigenvalues --- 0.36887 0.39352 0.41434 0.41961 0.42248 Eigenvalues --- 0.42846 0.43049 0.44651 0.45087 0.45988 Eigenvalues --- 0.46295 0.46733 0.46912 0.47060 0.47537 Eigenvalues --- 0.47719 0.48241 0.48562 0.50892 0.51747 Eigenvalues --- 0.52263 0.52894 0.54499 0.56220 0.59605 Eigenvalues --- 0.61947 0.64581 1.22090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.98501404D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95462 0.25688 -0.29348 0.20732 -0.32775 RFO-DIIS coefs: 0.20240 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038371 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31787 -0.00001 -0.00004 -0.00001 -0.00005 3.31782 R2 3.23208 0.00001 0.00001 0.00003 0.00004 3.23211 R3 2.56441 -0.00000 -0.00001 0.00001 -0.00001 2.56441 R4 2.54018 -0.00001 0.00003 -0.00004 -0.00001 2.54017 R5 2.66877 -0.00000 0.00002 -0.00001 0.00000 2.66878 R6 1.84055 0.00000 0.00000 -0.00000 0.00000 1.84055 R7 2.57213 0.00001 0.00002 0.00000 0.00002 2.57215 R8 2.73797 -0.00001 0.00002 -0.00003 -0.00001 2.73796 R9 2.54289 0.00000 -0.00003 0.00002 -0.00000 2.54289 R10 2.45926 0.00000 -0.00001 0.00000 -0.00000 2.45925 R11 2.60403 -0.00001 -0.00001 -0.00001 -0.00002 2.60401 R12 2.50940 0.00000 -0.00000 0.00001 0.00001 2.50940 R13 2.50462 -0.00001 0.00000 -0.00001 -0.00001 2.50461 R14 2.56181 -0.00000 -0.00001 -0.00000 -0.00001 2.56180 R15 2.21002 -0.00000 -0.00001 0.00001 -0.00001 2.21002 R16 2.94474 -0.00000 -0.00005 0.00002 -0.00003 2.94471 R17 2.92149 0.00000 0.00000 0.00001 0.00001 2.92150 R18 2.89030 0.00001 -0.00001 0.00004 0.00003 2.89033 R19 2.88155 0.00001 0.00000 0.00002 0.00002 2.88157 R20 2.83733 0.00000 -0.00001 0.00002 0.00001 2.83734 R21 2.07087 0.00000 0.00002 -0.00001 0.00001 2.07088 R22 2.06687 0.00000 0.00000 -0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00001 -0.00001 0.00000 2.06106 R24 2.63644 0.00001 0.00001 0.00000 0.00002 2.63646 R25 2.63926 -0.00001 -0.00003 0.00001 -0.00002 2.63924 R26 2.06167 -0.00000 -0.00001 0.00001 -0.00000 2.06167 R27 2.06544 -0.00000 0.00001 -0.00001 0.00000 2.06544 R28 2.06389 -0.00000 0.00001 -0.00001 -0.00000 2.06389 R29 2.61737 -0.00001 0.00001 -0.00003 -0.00001 2.61736 R30 2.62887 0.00000 0.00002 -0.00000 0.00001 2.62888 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00001 -0.00000 0.00000 2.60159 R33 2.76630 0.00001 -0.00000 0.00002 0.00002 2.76632 R34 2.62169 0.00001 -0.00001 0.00003 0.00002 2.62170 R35 2.04610 0.00000 -0.00000 0.00001 0.00000 2.04610 R36 2.62030 -0.00000 -0.00002 0.00000 -0.00001 2.62029 R37 2.04784 0.00000 -0.00001 0.00001 0.00000 2.04784 R38 2.04352 0.00000 0.00001 -0.00001 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 -0.00001 0.00001 -0.00000 2.65431 R41 2.65329 0.00001 -0.00002 0.00003 0.00001 2.65330 R42 2.04282 0.00000 0.00001 -0.00000 0.00000 2.04282 R43 2.61423 -0.00000 -0.00000 -0.00001 -0.00001 2.61421 R44 2.05129 0.00000 0.00002 -0.00001 0.00001 2.05130 R45 2.61649 -0.00000 0.00001 -0.00002 -0.00001 2.61648 R46 2.04939 -0.00000 0.00001 -0.00001 -0.00000 2.04939 R47 2.65489 0.00000 -0.00002 0.00002 0.00001 2.65490 R48 2.04989 0.00000 0.00001 0.00000 0.00001 2.04990 R49 2.65256 -0.00000 -0.00001 0.00001 -0.00001 2.65256 R50 2.05020 0.00000 0.00000 0.00001 0.00001 2.05021 R51 2.68975 -0.00000 0.00003 -0.00003 0.00000 2.68975 A1 1.55797 0.00000 0.00000 0.00000 0.00001 1.55797 A2 1.86443 -0.00000 0.00000 -0.00000 0.00000 1.86443 A3 2.09114 0.00001 0.00000 0.00002 0.00003 2.09117 A4 1.91215 0.00000 -0.00000 0.00001 0.00001 1.91215 A5 2.26734 -0.00001 -0.00002 -0.00002 -0.00005 2.26730 A6 1.95069 0.00000 0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78543 0.00001 0.00001 0.00002 0.00002 1.78545 A9 1.86454 0.00000 0.00001 0.00003 0.00004 1.86457 A10 1.89861 0.00000 0.00002 -0.00000 0.00002 1.89862 A11 1.93297 -0.00000 -0.00001 -0.00001 -0.00002 1.93295 A12 1.92263 -0.00000 0.00000 -0.00001 -0.00001 1.92263 A13 1.91537 0.00000 0.00002 -0.00001 0.00001 1.91539 A14 1.92868 0.00000 -0.00004 0.00001 -0.00004 1.92864 A15 1.93831 0.00000 -0.00001 0.00002 0.00000 1.93832 A16 1.95789 -0.00000 0.00000 0.00001 0.00001 1.95790 A17 1.84967 -0.00000 0.00002 -0.00003 -0.00000 1.84967 A18 1.92990 -0.00000 0.00004 -0.00003 0.00001 1.92991 A19 1.90623 0.00000 -0.00003 0.00003 0.00000 1.90623 A20 1.87855 -0.00000 -0.00003 0.00001 -0.00003 1.87853 A21 1.93247 0.00000 0.00001 -0.00001 0.00000 1.93247 A22 1.89977 0.00000 0.00001 0.00002 0.00003 1.89979 A23 1.87577 -0.00000 -0.00003 0.00002 -0.00002 1.87575 A24 1.89805 -0.00000 0.00006 -0.00004 0.00002 1.89807 A25 1.95719 -0.00000 -0.00007 0.00003 -0.00004 1.95715 A26 1.89962 0.00000 0.00002 -0.00001 0.00001 1.89962 A27 2.14029 0.00000 -0.00001 0.00001 -0.00000 2.14028 A28 2.11316 -0.00001 0.00000 -0.00001 -0.00001 2.11315 A29 2.02969 0.00000 0.00001 0.00000 0.00001 2.02970 A30 1.92665 -0.00000 -0.00000 -0.00003 -0.00003 1.92662 A31 1.93250 -0.00000 -0.00001 -0.00000 -0.00001 1.93249 A32 1.92708 0.00000 0.00002 -0.00001 0.00001 1.92709 A33 1.89479 0.00000 -0.00002 0.00002 0.00000 1.89480 A34 1.89184 0.00000 0.00001 0.00001 0.00002 1.89186 A35 1.88990 0.00000 -0.00000 0.00001 0.00001 1.88991 A36 1.98690 0.00000 0.00001 0.00000 0.00001 1.98691 A37 2.11144 0.00000 -0.00004 0.00004 -0.00000 2.11143 A38 2.18484 -0.00000 0.00003 -0.00004 -0.00001 2.18483 A39 2.07743 0.00000 0.00001 0.00000 0.00001 2.07744 A40 2.04530 0.00000 0.00000 0.00001 0.00001 2.04531 A41 2.16039 -0.00000 -0.00001 -0.00001 -0.00002 2.16037 A42 2.13354 0.00000 -0.00000 0.00001 0.00001 2.13355 A43 2.05739 -0.00001 0.00001 -0.00003 -0.00003 2.05736 A44 2.09224 0.00000 -0.00001 0.00003 0.00002 2.09226 A45 2.00118 0.00000 -0.00000 0.00001 0.00001 2.00119 A46 2.08205 0.00000 -0.00001 0.00001 0.00000 2.08205 A47 2.19994 -0.00000 0.00002 -0.00003 -0.00001 2.19993 A48 2.04537 0.00000 -0.00000 0.00001 0.00001 2.04538 A49 2.11277 0.00000 -0.00001 0.00002 0.00000 2.11277 A50 2.12504 -0.00000 0.00001 -0.00003 -0.00002 2.12503 A51 2.06623 -0.00000 -0.00000 -0.00001 -0.00001 2.06622 A52 2.12209 0.00000 -0.00000 0.00000 0.00000 2.12209 A53 2.09486 0.00000 0.00000 0.00000 0.00001 2.09487 A54 1.93125 -0.00000 0.00000 -0.00002 -0.00001 1.93123 A55 2.13637 0.00000 0.00003 -0.00001 0.00003 2.13639 A56 2.21552 0.00000 -0.00004 0.00002 -0.00001 2.21551 A57 1.92800 -0.00001 -0.00001 -0.00002 -0.00003 1.92798 A58 2.10406 0.00000 0.00002 0.00001 0.00003 2.10409 A59 2.25106 0.00000 -0.00001 0.00000 -0.00001 2.25105 A60 2.06811 -0.00000 -0.00001 -0.00001 -0.00002 2.06809 A61 2.08393 0.00000 -0.00000 0.00002 0.00002 2.08395 A62 2.13114 -0.00000 0.00001 -0.00001 -0.00000 2.13114 A63 2.12123 -0.00000 0.00001 -0.00002 -0.00001 2.12122 A64 2.09217 0.00000 0.00000 -0.00000 0.00000 2.09217 A65 2.06979 0.00000 -0.00001 0.00002 0.00001 2.06979 A66 2.01545 -0.00000 -0.00001 -0.00001 -0.00001 2.01543 A67 2.11548 -0.00000 0.00002 -0.00002 -0.00000 2.11548 A68 2.15222 0.00000 -0.00001 0.00002 0.00001 2.15224 A69 2.11162 -0.00000 0.00001 -0.00001 -0.00000 2.11162 A70 2.09762 -0.00000 -0.00001 0.00000 -0.00000 2.09762 A71 2.07395 0.00000 0.00000 0.00000 0.00001 2.07395 A72 2.11130 -0.00000 -0.00000 -0.00001 -0.00002 2.11129 A73 2.07349 -0.00000 -0.00000 0.00000 -0.00000 2.07349 A74 2.09839 0.00000 0.00000 0.00001 0.00002 2.09841 A75 2.09260 -0.00000 0.00002 -0.00002 0.00000 2.09260 A76 2.09990 0.00000 -0.00000 0.00000 0.00000 2.09990 A77 2.09069 -0.00000 -0.00002 0.00001 -0.00001 2.09068 A78 2.09266 0.00000 0.00002 -0.00001 0.00002 2.09268 A79 2.10065 -0.00000 -0.00001 -0.00000 -0.00001 2.10064 A80 2.08987 -0.00000 -0.00002 0.00001 -0.00001 2.08987 A81 2.08840 0.00000 -0.00004 0.00003 -0.00001 2.08839 A82 2.09709 -0.00000 0.00002 -0.00002 0.00000 2.09709 A83 2.09770 0.00000 0.00002 -0.00001 0.00001 2.09770 A84 3.14211 0.00001 0.00000 0.00007 0.00007 3.14218 A85 3.14208 0.00001 0.00022 -0.00025 -0.00003 3.14205 D1 0.00803 -0.00000 -0.00006 0.00006 0.00001 0.00804 D2 -3.12955 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D3 -0.00652 0.00000 0.00006 -0.00006 -0.00000 -0.00652 D4 -3.13646 0.00000 0.00007 -0.00001 0.00006 -3.13640 D5 -2.87957 -0.00000 0.00010 -0.00013 -0.00004 -2.87961 D6 -0.80451 -0.00000 0.00012 -0.00013 -0.00001 -0.80452 D7 1.31843 -0.00000 0.00007 -0.00014 -0.00007 1.31836 D8 3.00433 -0.00001 -0.00013 -0.00005 -0.00018 3.00415 D9 0.01597 -0.00001 -0.00001 -0.00009 -0.00010 0.01586 D10 -1.03742 -0.00000 -0.00009 0.00007 -0.00002 -1.03744 D11 1.04810 0.00000 -0.00000 0.00003 0.00003 1.04812 D12 3.10275 0.00000 0.00001 0.00003 0.00004 3.10279 D13 1.91556 -0.00000 -0.00024 0.00013 -0.00011 1.91544 D14 -2.28211 0.00000 -0.00015 0.00009 -0.00007 -2.28217 D15 -0.22746 0.00000 -0.00014 0.00009 -0.00005 -0.22751 D16 -0.02267 0.00000 0.00002 -0.00005 -0.00002 -0.02270 D17 3.12907 0.00000 -0.00006 0.00009 0.00003 3.12910 D18 -2.99075 -0.00000 0.00016 -0.00010 0.00006 -2.99070 D19 0.16099 -0.00000 0.00008 0.00003 0.00011 0.16110 D20 -0.00708 0.00000 0.00004 -0.00005 -0.00001 -0.00709 D21 3.13030 0.00000 -0.00002 0.00003 0.00001 3.13031 D22 0.00191 -0.00000 0.00001 0.00000 0.00001 0.00191 D23 3.13953 -0.00000 -0.00008 0.00005 -0.00003 3.13949 D24 -0.00473 0.00001 -0.00001 0.00021 0.00020 -0.00453 D25 3.12838 0.00000 -0.00001 -0.00001 -0.00002 3.12836 D26 0.01819 0.00000 -0.00002 0.00016 0.00014 0.01833 D27 -3.13412 0.00000 0.00006 0.00002 0.00008 -3.13403 D28 -0.00819 -0.00001 0.00002 -0.00024 -0.00022 -0.00841 D29 -3.14110 0.00000 0.00002 -0.00001 0.00001 -3.14110 D30 -0.95109 0.00000 0.00013 0.00007 0.00021 -0.95088 D31 1.21847 0.00000 0.00018 0.00005 0.00023 1.21870 D32 -3.01930 0.00000 0.00016 0.00005 0.00020 -3.01909 D33 -3.01047 0.00000 0.00010 0.00007 0.00017 -3.01030 D34 -0.84091 0.00000 0.00015 0.00005 0.00020 -0.84072 D35 1.20451 -0.00000 0.00012 0.00004 0.00017 1.20467 D36 1.14543 0.00000 0.00014 0.00007 0.00021 1.14565 D37 -2.96819 0.00000 0.00019 0.00005 0.00024 -2.96795 D38 -0.92278 -0.00000 0.00016 0.00005 0.00021 -0.92257 D39 1.28114 0.00000 -0.00006 0.00001 -0.00005 1.28109 D40 -0.80541 -0.00000 -0.00012 0.00001 -0.00011 -0.80551 D41 -2.90706 -0.00000 -0.00014 0.00004 -0.00010 -2.90717 D42 -2.96378 0.00000 -0.00004 0.00003 -0.00000 -2.96379 D43 1.23285 -0.00000 -0.00009 0.00004 -0.00006 1.23279 D44 -0.86880 0.00000 -0.00012 0.00006 -0.00005 -0.86886 D45 -0.84441 0.00000 -0.00004 0.00002 -0.00002 -0.84442 D46 -2.93096 0.00000 -0.00009 0.00003 -0.00007 -2.93103 D47 1.25057 0.00000 -0.00012 0.00005 -0.00007 1.25051 D48 -3.05522 0.00000 0.00003 -0.00010 -0.00006 -3.05528 D49 0.07531 -0.00000 -0.00008 -0.00007 -0.00015 0.07516 D50 1.17361 -0.00000 0.00001 -0.00012 -0.00011 1.17350 D51 -1.97905 -0.00000 -0.00011 -0.00009 -0.00019 -1.97924 D52 -0.95006 0.00000 0.00003 -0.00011 -0.00008 -0.95014 D53 2.18047 0.00000 -0.00009 -0.00008 -0.00017 2.18030 D54 1.11686 0.00000 0.00004 0.00005 0.00008 1.11694 D55 -0.98188 0.00000 0.00006 0.00004 0.00010 -0.98178 D56 -3.07478 -0.00000 0.00006 0.00004 0.00010 -3.07468 D57 -1.06849 -0.00000 0.00001 0.00005 0.00006 -1.06843 D58 3.11596 0.00000 0.00004 0.00004 0.00008 3.11604 D59 1.02306 -0.00000 0.00003 0.00004 0.00007 1.02313 D60 -3.13257 0.00000 0.00004 0.00004 0.00008 -3.13249 D61 1.05188 0.00000 0.00007 0.00003 0.00010 1.05198 D62 -1.04102 0.00000 0.00007 0.00003 0.00009 -1.04092 D63 1.78005 -0.00000 0.00023 -0.00003 0.00020 1.78025 D64 -1.35705 -0.00000 0.00029 -0.00011 0.00018 -1.35686 D65 -2.32891 0.00000 0.00024 -0.00002 0.00022 -2.32869 D66 0.81718 0.00000 0.00031 -0.00011 0.00020 0.81738 D67 -0.24802 0.00000 0.00022 0.00000 0.00022 -0.24780 D68 2.89807 0.00000 0.00028 -0.00009 0.00020 2.89827 D69 -0.00021 -0.00000 -0.00010 0.00000 -0.00010 -0.00031 D70 3.12803 -0.00000 -0.00012 0.00002 -0.00010 3.12793 D71 -3.13123 -0.00000 0.00001 -0.00003 -0.00002 -3.13125 D72 -0.00299 -0.00000 -0.00001 -0.00001 -0.00002 -0.00301 D73 -3.13066 0.00000 0.00012 -0.00003 0.00008 -3.13057 D74 0.01692 0.00000 0.00012 -0.00004 0.00008 0.01700 D75 0.00054 0.00000 0.00001 -0.00000 0.00000 0.00054 D76 -3.13507 -0.00000 0.00001 -0.00001 -0.00000 -3.13508 D77 3.13211 0.00000 -0.00002 0.00004 0.00001 3.13212 D78 -0.00730 0.00000 -0.00002 0.00002 0.00000 -0.00729 D79 0.00364 0.00000 -0.00000 0.00002 0.00001 0.00366 D80 -3.13576 -0.00000 0.00000 -0.00000 0.00000 -3.13576 D81 0.00106 0.00000 0.00001 0.00001 0.00002 0.00107 D82 -3.14036 -0.00000 -0.00002 0.00002 -0.00001 -3.14036 D83 3.13655 0.00000 0.00001 0.00001 0.00002 3.13657 D84 -0.00486 0.00000 -0.00003 0.00003 -0.00000 -0.00486 D85 0.00416 -0.00000 -0.00005 0.00005 -0.00000 0.00416 D86 3.13285 -0.00000 -0.00007 -0.00000 -0.00007 3.13278 D87 -3.13314 -0.00000 0.00004 -0.00000 0.00004 -3.13310 D88 -0.00445 -0.00000 0.00002 -0.00005 -0.00003 -0.00448 D89 3.13491 -0.00000 -0.00037 -0.00010 -0.00047 3.13444 D90 -0.00707 -0.00000 -0.00039 -0.00008 -0.00047 -0.00754 D91 -0.01115 -0.00000 -0.00046 -0.00005 -0.00051 -0.01166 D92 3.13005 -0.00000 -0.00048 -0.00003 -0.00051 3.12954 D93 3.14122 0.00000 0.00001 0.00000 0.00001 3.14124 D94 -0.00186 0.00000 0.00002 -0.00001 0.00001 -0.00185 D95 -0.00258 0.00000 0.00001 0.00002 0.00003 -0.00255 D96 3.13753 0.00000 0.00001 0.00001 0.00002 3.13755 D97 3.13972 -0.00000 -0.00002 -0.00001 -0.00003 3.13969 D98 -0.00038 -0.00000 -0.00002 0.00000 -0.00002 -0.00040 D99 -0.00205 -0.00000 0.00002 -0.00002 -0.00001 -0.00206 D100 3.14104 -0.00000 0.00001 -0.00001 -0.00000 3.14104 D101 3.13964 -0.00000 -0.00004 0.00001 -0.00003 3.13960 D102 -0.00249 -0.00000 -0.00006 -0.00001 -0.00007 -0.00256 D103 -0.00157 -0.00000 -0.00002 -0.00001 -0.00003 -0.00160 D104 3.13950 -0.00000 -0.00004 -0.00003 -0.00007 3.13943 D105 -3.13936 0.00000 0.00004 -0.00001 0.00003 -3.13933 D106 0.00219 0.00000 0.00003 -0.00001 0.00003 0.00222 D107 0.00185 0.00000 0.00002 0.00001 0.00003 0.00188 D108 -3.13978 0.00000 0.00001 0.00001 0.00003 -3.13976 D109 0.00019 0.00000 0.00002 -0.00000 0.00001 0.00020 D110 -3.14136 0.00000 0.00000 -0.00001 -0.00000 -3.14136 D111 -3.14088 0.00000 0.00003 0.00002 0.00005 -3.14083 D112 0.00075 0.00000 0.00002 0.00001 0.00003 0.00079 D113 -0.00076 -0.00000 -0.00000 -0.00000 -0.00001 -0.00076 D114 3.14071 -0.00000 -0.00001 -0.00001 -0.00002 3.14070 D115 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D116 -0.00083 -0.00000 -0.00001 -0.00001 -0.00002 -0.00085 D117 0.00094 -0.00000 -0.00000 0.00001 0.00001 0.00095 D118 -3.14059 -0.00000 -0.00001 0.00002 0.00000 -3.14059 D119 -3.14070 -0.00000 0.00001 0.00002 0.00003 -3.14067 D120 0.00095 -0.00000 0.00000 0.00002 0.00002 0.00097 D121 -0.00066 0.00000 -0.00000 -0.00001 -0.00001 -0.00067 D122 3.14088 0.00000 0.00001 -0.00001 -0.00001 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00001 -0.00001 0.00001 -0.00059 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001673 0.000006 NO RMS Displacement 0.000384 0.000004 NO Predicted change in Energy=-1.142973D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761966 -1.456033 2.590351 2 9 0 -3.561444 -1.047148 1.719213 3 9 0 -6.948040 -0.992529 -1.521218 4 8 0 -0.807839 0.398095 -1.194921 5 7 0 -2.256726 1.996819 0.866826 6 7 0 1.600806 -1.023336 0.196115 7 7 0 -2.030365 2.790744 -0.215347 8 7 0 -3.938230 3.410148 0.845867 9 7 0 8.794273 0.587631 -1.735525 10 6 0 -1.523867 -0.145867 -0.105941 11 6 0 -0.842233 -1.501059 0.250487 12 6 0 -1.428072 0.829414 1.089777 13 6 0 -2.985948 -0.386829 -0.484908 14 6 0 -0.760116 -2.410867 -0.970458 15 6 0 0.517370 -1.309176 0.857971 16 6 0 -3.939277 -0.824185 0.435061 17 6 0 -3.439492 -0.163145 -1.786763 18 6 0 2.690219 -0.895065 1.030116 19 6 0 -5.271870 -1.034958 0.121809 20 6 0 -4.766214 -0.361974 -2.154943 21 6 0 -3.400049 2.371733 1.469318 22 6 0 2.418169 -1.093332 2.365029 23 6 0 -5.660637 -0.795924 -1.188325 24 6 0 3.998443 -0.576516 0.455659 25 6 0 -3.068197 3.618064 -0.172758 26 6 0 5.138351 -0.426662 1.262538 27 6 0 4.131933 -0.414620 -0.932636 28 6 0 6.369682 -0.127834 0.707315 29 6 0 5.358913 -0.115796 -1.500349 30 6 0 6.491001 0.030096 -0.683410 31 6 0 7.755506 0.336387 -1.260608 32 1 0 -1.480870 -1.970034 1.007534 33 1 0 -0.388145 1.149972 1.199596 34 1 0 -1.755131 0.369031 2.022853 35 1 0 -0.120285 -1.965709 -1.733808 36 1 0 -1.752265 -2.573077 -1.399345 37 1 0 -0.343143 -3.381879 -0.694619 38 1 0 -1.067615 1.334270 -1.263680 39 1 0 -2.718262 0.171552 -2.524671 40 1 0 -5.975920 -1.370228 0.872980 41 1 0 -5.106416 -0.186152 -3.168694 42 1 0 -3.783851 1.870469 2.347282 43 1 0 3.092347 -1.056845 3.208879 44 1 0 -3.188757 4.403599 -0.905555 45 1 0 5.064268 -0.544226 2.339108 46 1 0 3.253685 -0.527858 -1.558716 47 1 0 7.243001 -0.014707 1.340732 48 1 0 5.450940 0.006368 -2.574440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429215 0.000000 3 F 8.750088 4.687474 0.000000 4 O 4.497818 4.261836 6.304155 0.000000 5 N 4.899513 3.419735 6.053708 2.984290 0.000000 6 N 2.573567 5.382307 8.719688 3.123623 4.944871 7 N 5.805530 4.562471 6.340503 2.859878 1.361123 8 N 6.986758 4.557652 5.834861 4.799648 2.196678 9 N 9.349210 12.933347 15.822871 9.619186 11.440394 10 C 3.769823 2.880142 5.669347 1.412256 2.464642 11 C 2.837331 3.123668 6.377964 2.386875 3.823063 12 C 3.503036 2.910146 6.372348 2.406360 1.448865 13 C 4.964603 2.371786 4.139925 2.421648 2.835617 14 C 3.988459 4.116006 6.372238 2.818321 5.004313 15 C 1.755715 4.176975 7.841757 2.980825 4.315702 16 C 5.210201 1.357025 3.592774 3.735868 3.312923 17 C 6.203462 3.617762 3.615010 2.755152 3.620209 18 C 2.543065 6.291365 9.970699 4.342748 5.732532 19 C 6.532854 2.340386 2.347527 4.869803 4.340254 20 C 7.367195 4.114610 2.357874 4.143438 4.581759 21 C 5.764623 3.431799 5.731475 4.208677 1.345639 22 C 1.710359 6.014564 10.140954 5.030380 5.800714 23 C 7.480907 3.594927 1.344202 4.997536 4.858977 24 C 3.975580 7.679190 11.131334 5.174421 6.776301 25 C 6.931911 5.058365 6.174876 4.064755 2.089894 26 C 4.687796 8.733842 12.415730 6.486641 7.792112 27 C 4.985244 8.162135 11.110635 5.013048 7.061733 28 C 6.062707 10.024786 13.530549 7.443917 8.885635 29 C 6.297776 9.529206 12.338160 6.195660 8.250128 30 C 6.763721 10.391569 13.503907 7.325990 9.099118 31 C 8.182436 11.784178 14.765778 8.563819 10.369561 32 H 2.792816 2.384743 6.102463 3.303304 4.044462 33 H 3.169893 3.894504 7.417908 2.544635 2.078336 34 H 3.160490 2.315281 6.432774 3.354441 2.058565 35 H 4.442577 4.960714 6.900038 2.520060 5.198972 36 H 4.846320 3.914971 5.432225 3.124355 5.125813 37 H 3.964994 4.651346 7.072265 3.841153 5.918640 38 H 5.097716 4.559384 6.329275 0.973979 2.528243 39 H 6.397224 4.495190 4.500336 2.338647 3.879028 40 H 6.953836 2.578795 2.611486 5.840568 5.016915 41 H 8.319682 5.198066 2.599231 4.766014 5.401066 42 H 5.638187 2.992728 5.759700 4.855073 2.130687 43 H 2.443891 6.818514 11.098979 6.059848 6.589587 44 H 7.884470 6.061266 6.605259 4.668679 3.130912 45 H 4.405033 8.662569 12.625317 6.918018 7.888059 46 H 4.927975 7.580269 10.212371 4.181593 6.528544 47 H 6.755944 10.860258 14.509739 8.450797 9.721915 48 H 7.127423 10.038348 12.483660 6.420969 8.672504 6 7 8 9 10 6 N 0.000000 7 N 5.282226 0.000000 8 N 7.124527 2.269314 0.000000 9 N 7.620526 11.150669 13.294616 0.000000 10 C 3.259566 2.981978 4.402310 10.471751 0.000000 11 C 2.489903 4.477525 5.836063 10.058286 1.558272 12 C 3.661341 2.431650 3.608403 10.608352 1.545992 13 C 4.680518 3.329080 4.134590 11.886430 1.529497 14 C 2.976590 5.407447 6.876312 10.043041 2.541836 15 C 1.301381 4.944927 6.490341 8.878695 2.539500 16 C 5.548808 4.139407 4.254214 12.994151 2.566516 17 C 5.484190 3.630489 4.466307 12.256888 2.548544 18 C 1.377981 6.117211 7.906019 6.863427 4.428368 19 C 6.873087 5.025636 4.697001 14.280716 3.858740 20 C 6.819371 4.602883 4.890738 13.600164 3.841605 21 C 6.177062 2.211267 1.325381 12.734030 3.512807 22 C 2.318872 6.444675 7.936812 7.764978 4.747950 23 C 7.395738 5.195166 4.979524 14.531279 4.325158 24 C 2.452687 6.937954 8.890249 5.399677 5.567473 25 C 6.593805 1.327919 1.355648 12.342769 4.068980 26 C 3.742660 7.995394 9.863014 4.835591 6.807109 27 C 2.837467 6.983035 9.106012 4.835964 5.722214 28 C 4.879080 8.940368 10.899062 3.515395 7.935352 29 C 4.221964 8.043670 10.216353 3.514515 7.022673 30 C 5.079103 8.969611 11.069430 2.592847 8.037570 31 C 6.469251 10.142963 12.273088 1.169490 9.363363 32 H 3.324359 4.945947 5.917019 10.938217 2.137583 33 H 3.112261 2.718654 4.223343 9.656498 2.161825 34 H 4.066691 3.309076 3.924234 11.201032 2.202355 35 H 2.752239 5.345837 7.080344 9.273019 2.816348 36 H 4.023714 5.499979 6.754139 11.015105 2.759784 37 H 3.183562 6.416985 7.837690 10.016629 3.494628 38 H 3.848347 2.036469 4.123092 9.901360 1.933735 39 H 5.242593 3.558981 4.830874 11.547048 2.716171 40 H 7.614805 5.836570 5.196624 15.126007 4.719970 41 H 7.550473 5.200601 5.514955 13.995780 4.713463 42 H 6.480445 3.238625 2.156083 13.286241 3.897621 43 H 3.361929 7.264396 8.658341 7.724208 5.755636 44 H 7.321559 2.102276 2.148519 12.603312 4.910080 45 H 4.100919 8.245063 9.945441 5.638854 7.038499 46 H 2.461085 6.382707 8.544797 5.654528 5.008141 47 H 5.844813 9.812606 11.704463 3.497516 8.886396 48 H 4.853843 8.323940 10.556549 3.495643 7.400310 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525437 2.527025 0.000000 14 C 1.524862 3.897455 3.047428 0.000000 15 C 1.501457 2.900352 3.863584 2.487740 0.000000 16 C 3.175517 3.077205 1.395156 3.821008 4.502862 17 C 3.561763 3.647665 1.396625 3.591331 4.895381 18 C 3.667869 4.465166 5.896819 4.266705 2.218647 19 C 4.455950 4.380368 2.452267 4.841704 5.842296 20 C 4.741438 4.805289 2.441102 4.652933 6.155575 21 C 4.798592 2.532092 3.405898 5.982894 5.410083 22 C 3.907396 4.485174 6.150265 4.791959 2.435333 23 C 5.077836 5.074059 2.795731 5.164360 6.528286 24 C 4.932445 5.641437 7.049990 5.295521 3.580016 25 C 5.598167 3.472834 4.017881 6.504735 6.180323 26 C 6.160029 6.687711 8.310198 6.611752 4.721861 27 C 5.227089 6.045778 7.132003 5.283804 4.131777 28 C 7.355688 7.865594 9.434844 7.672104 5.972254 29 C 6.590796 7.325663 8.410783 6.556726 5.516010 30 C 7.549365 8.154435 9.488192 7.656330 6.312985 31 C 8.920803 9.492391 10.793682 8.952508 7.719253 32 H 1.095863 2.801154 2.645597 2.150877 2.109991 33 H 2.852186 1.093739 3.456572 4.186534 2.642739 34 H 2.733477 1.090665 2.893976 4.204498 3.055747 35 H 2.162068 4.182780 3.502091 1.090987 2.748628 36 H 2.167793 4.228211 2.671676 1.092984 3.441535 37 H 2.163285 4.700652 3.999841 1.092163 2.728940 38 H 3.222202 2.433838 2.692335 3.769163 3.741842 39 H 3.744144 3.893790 2.131684 3.594273 4.909596 40 H 5.172944 5.056515 3.427953 5.629014 6.493593 41 H 5.621658 5.718056 3.426275 5.354617 7.007295 42 H 4.941342 2.866149 3.708550 6.203242 5.552359 43 H 4.942704 5.336924 7.144134 5.843091 3.495847 44 H 6.458142 4.456025 4.813136 7.234602 7.034288 45 H 6.337556 6.752643 8.532632 6.954209 4.842850 46 H 4.582236 5.547572 6.332928 4.472401 3.733398 47 H 8.292700 8.715677 10.397251 8.667933 6.866063 48 H 7.060919 7.837391 8.700680 6.855144 6.152416 16 17 18 19 20 16 C 0.000000 17 C 2.371341 0.000000 18 C 6.656525 6.785563 0.000000 19 C 1.385047 2.785733 8.014952 0.000000 20 C 2.757822 1.391144 8.125711 2.427384 0.000000 21 C 3.402109 4.126648 6.925043 4.114005 4.740762 22 C 6.649385 7.239807 1.376704 8.010751 8.519412 23 C 2.366276 2.385796 8.641071 1.387345 1.386598 24 C 7.941609 7.779602 1.463872 9.287643 9.147704 25 C 4.567473 4.128004 7.414485 5.156894 4.759519 26 C 9.123928 9.107528 2.503352 10.490185 10.477775 27 C 8.196510 7.623598 2.482290 9.483047 8.981861 28 C 10.336036 10.121341 3.772438 11.691510 11.500240 29 C 9.523862 8.803192 3.759314 10.793043 10.149251 30 C 10.524802 9.993469 4.270601 11.838405 11.359754 31 C 11.873927 11.218482 5.693946 13.172098 12.573027 32 H 2.772086 3.861236 4.307441 4.003818 4.835350 33 H 4.134289 4.466915 3.699625 5.457683 5.718951 34 H 2.952175 4.199220 4.727008 4.237051 5.201438 35 H 4.537816 3.777457 4.084664 5.554137 4.932949 36 H 3.347639 2.967254 5.334198 4.131264 3.813633 37 H 4.555234 4.597870 4.284885 5.519687 5.551211 38 H 3.973800 2.853361 4.934850 5.020814 4.165481 39 H 3.352966 1.084760 6.559409 3.870456 2.148362 40 H 2.153567 3.868429 8.680578 1.082752 3.412958 41 H 3.841400 2.165387 8.883697 3.402243 1.083671 42 H 3.307855 4.620010 7.162171 3.950751 5.120436 43 H 7.562534 8.271642 2.221461 8.915750 9.539938 44 H 5.448877 4.657741 8.147700 5.913775 5.173010 45 H 9.206931 9.459490 2.733616 10.582673 10.810554 46 H 7.470051 6.706985 2.674768 8.704390 8.043743 47 H 11.248058 11.131887 4.647508 12.615414 12.512457 48 H 9.895609 8.926867 4.628929 11.105529 10.232395 21 22 23 24 25 21 C 0.000000 22 C 6.830858 0.000000 23 C 4.712470 8.830735 0.000000 24 C 8.028534 2.531809 9.800441 0.000000 25 C 2.088032 7.664061 5.218756 8.241773 0.000000 26 C 8.987660 3.009871 11.079766 1.404600 9.261064 27 C 8.382356 3.777861 9.803326 1.404064 8.287451 28 C 10.113165 4.392568 12.197063 2.426401 10.192146 29 C 9.577375 4.954260 11.044927 2.426749 9.312378 30 C 10.389916 5.209897 12.190141 2.806831 10.223138 31 C 11.663684 6.608820 13.464035 4.230188 11.362454 32 H 4.769427 4.220652 4.865263 5.680609 5.927862 33 H 3.261443 3.777042 6.106377 4.772458 3.893265 34 H 2.650089 4.435316 5.188617 6.037696 4.135343 35 H 6.311123 4.899515 5.688713 4.866985 6.504275 36 H 5.949417 5.809705 4.298625 6.363798 6.447203 37 H 6.865228 4.714205 5.933520 5.295523 7.529772 38 H 3.739766 5.586722 5.063522 5.680860 3.226167 39 H 4.610593 7.203611 3.373337 7.386210 4.187170 40 H 4.581812 8.530158 2.162916 10.014591 5.867834 41 H 5.564676 9.384265 2.144958 9.807485 5.253763 42 H 1.081384 6.873826 4.809624 8.374370 3.149103 43 H 7.545358 1.080708 9.798888 2.938016 8.440530 44 H 3.132594 8.505915 5.764130 8.849311 1.081014 45 H 8.994665 2.702597 11.292905 2.164348 9.474762 46 H 7.864401 4.051373 8.926040 2.148195 7.686075 47 H 10.908076 5.048922 13.172330 3.409712 11.036688 48 H 10.014336 5.899609 11.226403 3.410426 9.559713 26 27 28 29 30 26 C 0.000000 27 C 2.414915 0.000000 28 C 1.383382 2.789122 0.000000 29 C 2.789056 1.384584 2.428081 0.000000 30 C 2.413504 2.413521 1.404911 1.403673 0.000000 31 C 3.714567 3.715085 2.451271 2.450633 1.423357 32 H 6.801552 6.138985 8.069386 7.517333 8.391098 33 H 5.747338 5.236933 6.895169 6.474607 7.219590 34 H 6.980781 6.633744 8.245611 7.953467 8.685472 35 H 6.244998 4.596641 7.173320 5.787770 6.985390 36 H 7.692419 6.284945 8.739750 7.524445 8.674128 37 H 6.527675 5.374717 7.590536 6.620418 7.638535 38 H 6.927963 5.495772 7.831727 6.592341 7.692220 39 H 8.742264 7.057148 9.650185 8.146935 9.392591 40 H 11.161052 10.312232 12.409063 11.648378 12.641493 41 H 11.164628 9.507852 12.113119 10.597708 11.862692 42 H 9.276808 8.867871 10.477449 10.116306 10.869436 43 H 2.893355 4.318025 4.226323 5.310341 5.280359 44 H 9.867765 8.764045 10.700420 9.687175 10.624245 45 H 1.085501 3.404461 2.130783 3.874506 3.391316 46 H 3.394360 1.084490 3.873545 2.145969 3.399660 47 H 2.146013 3.873871 1.084759 3.410535 2.159783 48 H 3.873968 2.147680 3.410573 1.084926 2.158306 31 32 33 34 35 31 C 0.000000 32 H 9.786454 0.000000 33 H 8.545968 3.311400 0.000000 34 H 10.061531 2.564628 1.776590 0.000000 35 H 8.218980 3.060419 4.287665 4.715531 0.000000 36 H 9.943939 2.496073 4.740929 4.513030 1.773167 37 H 8.929387 2.486977 4.912000 4.842281 1.770626 38 H 8.879371 4.030833 2.561907 3.493660 3.465302 39 H 10.551058 4.312076 4.500767 4.652589 3.455841 40 H 14.000599 4.536887 6.138510 4.707683 6.437267 41 H 13.013180 5.810999 6.567287 6.204151 5.485183 42 H 12.187167 4.674196 3.656107 2.544656 6.692778 43 H 6.607757 5.156951 4.584876 5.190167 5.964661 44 H 11.680974 6.870225 4.781336 5.187350 7.118260 45 H 4.579978 6.829703 5.822164 6.887544 6.744541 46 H 4.593710 5.575081 4.866860 6.222563 3.671750 47 H 2.674491 8.946521 7.720802 9.032105 8.214449 48 H 2.673217 8.049018 7.045998 8.555354 5.969447 36 37 38 39 40 36 H 0.000000 37 H 1.770996 0.000000 38 H 3.969195 4.805284 0.000000 39 H 3.119695 4.649425 2.380472 0.000000 40 H 4.944651 6.183226 5.997589 4.953125 0.000000 41 H 4.480886 6.246799 4.717274 2.499199 4.300373 42 H 6.157082 6.977019 4.550219 5.268560 4.181010 43 H 6.856015 5.696110 6.559458 8.255042 9.369530 44 H 7.140123 8.291905 3.748104 4.555560 6.653461 45 H 8.034761 6.818787 7.355869 9.205240 11.167701 46 H 5.409977 4.672181 4.714680 6.089860 9.581667 47 H 9.745156 8.545763 8.813004 10.686570 13.296469 48 H 7.740836 6.970319 6.780337 8.171023 12.014693 41 42 43 44 45 41 H 0.000000 42 H 6.033644 0.000000 43 H 10.423591 7.522873 0.000000 44 H 5.464890 4.165554 9.284250 0.000000 45 H 11.571815 9.171697 2.215344 10.154862 0.000000 46 H 8.520568 8.398555 4.799564 8.139469 4.297849 47 H 13.148095 11.232030 4.669470 11.549407 2.454388 48 H 10.575820 10.629186 6.335626 9.836929 4.959397 46 47 48 46 H 0.000000 47 H 4.958302 0.000000 48 H 2.478915 4.305867 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935778 0.0605614 0.0594165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8986823402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000002 -0.000021 0.000038 Rot= 1.000000 -0.000015 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1623 1419. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3536. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3296 553. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990702 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003370 -0.000001282 -0.000004424 2 9 -0.000000644 -0.000003009 -0.000001179 3 9 0.000008629 0.000002696 0.000000935 4 8 -0.000000201 -0.000002209 0.000007324 5 7 0.000009039 -0.000008540 -0.000004495 6 7 0.000004566 0.000002289 -0.000005487 7 7 -0.000003889 -0.000006171 0.000001601 8 7 -0.000005755 -0.000010620 -0.000003419 9 7 0.000004157 -0.000000160 0.000000589 10 6 0.000006595 0.000002831 -0.000007084 11 6 -0.000002074 -0.000001649 -0.000002741 12 6 -0.000004370 0.000003596 0.000004540 13 6 -0.000001869 0.000000349 -0.000002058 14 6 0.000000445 -0.000001512 -0.000007104 15 6 -0.000001994 -0.000005556 0.000007193 16 6 -0.000006035 -0.000002030 -0.000002009 17 6 -0.000001566 0.000001831 -0.000002126 18 6 -0.000007199 -0.000001415 -0.000001847 19 6 0.000009375 -0.000000184 0.000003761 20 6 0.000001835 0.000003663 0.000000592 21 6 -0.000002437 0.000007357 0.000009948 22 6 0.000005697 -0.000004548 -0.000001333 23 6 -0.000012625 0.000001215 -0.000009874 24 6 0.000003354 0.000000928 0.000002245 25 6 0.000001543 0.000010248 0.000017921 26 6 -0.000001104 -0.000001887 0.000001782 27 6 0.000000381 0.000002035 -0.000004162 28 6 0.000002580 -0.000001280 0.000004008 29 6 -0.000000778 0.000001931 0.000000308 30 6 0.000001296 -0.000001373 -0.000001885 31 6 -0.000006719 0.000009274 0.000005518 32 1 0.000001089 0.000000430 -0.000004403 33 1 0.000001052 -0.000002516 0.000002784 34 1 0.000000173 -0.000003382 -0.000000882 35 1 0.000001157 0.000003598 -0.000002350 36 1 0.000000774 0.000002789 -0.000003642 37 1 -0.000000155 0.000001896 -0.000004483 38 1 -0.000001320 0.000002240 0.000002423 39 1 0.000001148 0.000003832 0.000000858 40 1 -0.000002276 -0.000001969 -0.000004242 41 1 0.000000379 0.000004465 -0.000001376 42 1 0.000001279 -0.000004167 0.000001943 43 1 -0.000000849 -0.000006172 -0.000001301 44 1 0.000000798 0.000000035 0.000006213 45 1 -0.000000622 -0.000003169 -0.000001222 46 1 0.000000343 0.000002684 0.000001050 47 1 -0.000000516 -0.000001797 0.000000537 48 1 0.000000683 0.000004385 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017921 RMS 0.000004313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008940 RMS 0.000001767 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.43D-09 DEPred=-1.14D-08 R= 7.37D-01 Trust test= 7.37D-01 RLast= 1.46D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00235 0.00469 0.00495 0.00707 Eigenvalues --- 0.00919 0.01013 0.01289 0.01481 0.01578 Eigenvalues --- 0.01722 0.01793 0.01827 0.01974 0.02032 Eigenvalues --- 0.02042 0.02115 0.02119 0.02127 0.02145 Eigenvalues --- 0.02171 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02228 0.02239 0.02255 0.02260 0.02272 Eigenvalues --- 0.02353 0.02460 0.02479 0.02707 0.02865 Eigenvalues --- 0.03461 0.03922 0.04931 0.05013 0.05396 Eigenvalues --- 0.05625 0.05662 0.05749 0.05834 0.06066 Eigenvalues --- 0.06747 0.07497 0.08326 0.09271 0.12700 Eigenvalues --- 0.14704 0.15562 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16031 0.16063 0.16132 0.16166 0.17041 Eigenvalues --- 0.17525 0.19008 0.19278 0.21462 0.22041 Eigenvalues --- 0.22503 0.22625 0.22983 0.23347 0.23954 Eigenvalues --- 0.24235 0.24301 0.24516 0.24894 0.24986 Eigenvalues --- 0.25042 0.25133 0.25591 0.26156 0.26277 Eigenvalues --- 0.27634 0.28006 0.29039 0.29394 0.29591 Eigenvalues --- 0.30547 0.32304 0.32968 0.33552 0.34357 Eigenvalues --- 0.34402 0.34525 0.34602 0.34862 0.35277 Eigenvalues --- 0.35317 0.35383 0.35400 0.35453 0.35526 Eigenvalues --- 0.35617 0.35691 0.35825 0.35923 0.36231 Eigenvalues --- 0.36753 0.39344 0.41449 0.41984 0.42241 Eigenvalues --- 0.42872 0.43160 0.44903 0.45038 0.45956 Eigenvalues --- 0.46163 0.46627 0.46779 0.47060 0.47514 Eigenvalues --- 0.47765 0.48171 0.48542 0.50631 0.51212 Eigenvalues --- 0.52139 0.52845 0.54441 0.55807 0.59927 Eigenvalues --- 0.61980 0.65135 1.22480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.74982643D-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: 1.14045 -0.14045 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023180 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 3.31782 -0.00000 -0.00001 -0.00001 -0.00002 3.31780 R2 3.23211 0.00000 0.00000 0.00001 0.00002 3.23213 R3 2.56441 0.00000 -0.00000 0.00000 0.00000 2.56441 R4 2.54017 -0.00001 -0.00000 -0.00002 -0.00002 2.54015 R5 2.66878 -0.00001 0.00000 -0.00001 -0.00001 2.66876 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57215 -0.00000 0.00000 -0.00001 -0.00000 2.57215 R8 2.73796 -0.00000 -0.00000 -0.00001 -0.00002 2.73794 R9 2.54289 0.00001 -0.00000 0.00001 0.00001 2.54290 R10 2.45925 0.00000 -0.00000 0.00001 0.00001 2.45926 R11 2.60401 -0.00000 -0.00000 -0.00001 -0.00001 2.60400 R12 2.50940 0.00000 0.00000 0.00001 0.00001 2.50941 R13 2.50461 -0.00000 -0.00000 -0.00000 -0.00001 2.50460 R14 2.56180 -0.00000 -0.00000 -0.00001 -0.00001 2.56180 R15 2.21002 0.00000 -0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 -0.00000 0.00000 -0.00000 2.94471 R17 2.92150 0.00000 0.00000 0.00000 0.00001 2.92151 R18 2.89033 0.00001 0.00000 0.00001 0.00001 2.89034 R19 2.88157 0.00000 0.00000 0.00000 0.00001 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00001 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00001 2.63647 R25 2.63924 0.00000 -0.00000 -0.00000 -0.00000 2.63923 R26 2.06167 0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R29 2.61736 -0.00000 -0.00000 -0.00001 -0.00001 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76632 0.00000 0.00000 0.00001 0.00001 2.76633 R34 2.62170 0.00000 0.00000 0.00001 0.00001 2.62171 R35 2.04610 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 -0.00000 0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 -0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00001 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 0.00000 2.04282 R43 2.61421 0.00000 -0.00000 0.00000 -0.00000 2.61421 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 -0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 -0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 -0.00000 0.00000 0.00000 0.00000 1.55797 A2 1.86443 -0.00000 0.00000 -0.00001 -0.00001 1.86442 A3 2.09117 0.00001 0.00000 0.00002 0.00002 2.09119 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26730 -0.00000 -0.00001 -0.00001 -0.00002 2.26728 A6 1.95069 -0.00000 -0.00000 -0.00000 -0.00000 1.95069 A7 1.78025 -0.00000 -0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 0.00000 0.00001 1.78546 A9 1.86457 -0.00000 0.00001 0.00000 0.00001 1.86458 A10 1.89862 -0.00000 0.00000 -0.00001 -0.00001 1.89861 A11 1.93295 0.00000 -0.00000 -0.00000 -0.00001 1.93294 A12 1.92263 0.00000 -0.00000 0.00000 0.00000 1.92263 A13 1.91539 0.00000 0.00000 -0.00000 0.00000 1.91539 A14 1.92864 0.00000 -0.00001 0.00001 0.00001 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00001 1.93832 A16 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95789 A17 1.84967 -0.00000 -0.00000 -0.00001 -0.00001 1.84966 A18 1.92991 -0.00000 0.00000 -0.00001 -0.00001 1.92990 A19 1.90623 0.00000 0.00000 0.00001 0.00001 1.90625 A20 1.87853 0.00000 -0.00000 0.00001 0.00000 1.87853 A21 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A22 1.89979 0.00000 0.00000 0.00001 0.00002 1.89981 A23 1.87575 -0.00000 -0.00000 -0.00000 -0.00000 1.87575 A24 1.89807 -0.00000 0.00000 -0.00001 -0.00001 1.89806 A25 1.95715 -0.00000 -0.00001 0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14028 0.00000 -0.00000 0.00001 0.00001 2.14029 A28 2.11315 -0.00000 -0.00000 -0.00001 -0.00001 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 0.00000 2.02970 A30 1.92662 -0.00000 -0.00000 -0.00001 -0.00002 1.92660 A31 1.93249 -0.00000 -0.00000 0.00000 -0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00001 -0.00000 1.92708 A33 1.89480 0.00000 0.00000 0.00001 0.00001 1.89481 A34 1.89186 0.00000 0.00000 0.00000 0.00001 1.89187 A35 1.88991 0.00000 0.00000 0.00001 0.00001 1.88991 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11143 0.00000 -0.00000 0.00002 0.00002 2.11146 A38 2.18483 -0.00000 -0.00000 -0.00003 -0.00003 2.18481 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16037 -0.00000 -0.00000 -0.00000 -0.00001 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05736 -0.00000 -0.00000 -0.00001 -0.00001 2.05735 A44 2.09226 0.00000 0.00000 0.00001 0.00001 2.09227 A45 2.00119 0.00000 0.00000 0.00000 0.00001 2.00120 A46 2.08205 0.00000 0.00000 0.00000 0.00000 2.08206 A47 2.19993 -0.00000 -0.00000 -0.00001 -0.00001 2.19993 A48 2.04538 0.00000 0.00000 0.00001 0.00001 2.04539 A49 2.11277 0.00000 0.00000 0.00001 0.00001 2.11279 A50 2.12503 -0.00000 -0.00000 -0.00002 -0.00002 2.12500 A51 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 A52 2.12209 -0.00000 0.00000 -0.00000 0.00000 2.12209 A53 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A54 1.93123 0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001346 0.000006 NO RMS Displacement 0.000232 0.000004 NO Predicted change in Energy=-3.855635D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761985 -1.455865 2.590359 2 9 0 -3.561545 -1.047013 1.719189 3 9 0 -6.947960 -0.992523 -1.521420 4 8 0 -0.807831 0.398253 -1.194840 5 7 0 -2.256861 1.996788 0.866976 6 7 0 1.600831 -1.023263 0.196111 7 7 0 -2.030637 2.790776 -0.215179 8 7 0 -3.938527 3.409925 0.846131 9 7 0 8.794389 0.587151 -1.735639 10 6 0 -1.523860 -0.145788 -0.105910 11 6 0 -0.842199 -1.500978 0.250471 12 6 0 -1.428111 0.829448 1.089853 13 6 0 -2.985931 -0.386772 -0.484932 14 6 0 -0.760028 -2.410735 -0.970514 15 6 0 0.517393 -1.309083 0.857981 16 6 0 -3.939308 -0.824097 0.435008 17 6 0 -3.439405 -0.163142 -1.786818 18 6 0 2.690246 -0.894991 1.030101 19 6 0 -5.271878 -1.034880 0.121688 20 6 0 -4.766107 -0.361987 -2.155064 21 6 0 -3.400182 2.371584 1.469556 22 6 0 2.418214 -1.093259 2.365017 23 6 0 -5.660583 -0.795898 -1.188480 24 6 0 3.998483 -0.576503 0.455631 25 6 0 -3.068526 3.618024 -0.172479 26 6 0 5.138338 -0.426370 1.262531 27 6 0 4.132034 -0.414965 -0.932704 28 6 0 6.369683 -0.127629 0.707294 29 6 0 5.359028 -0.116228 -1.500428 30 6 0 6.491065 0.029938 -0.683469 31 6 0 7.755583 0.336145 -1.260678 32 1 0 -1.480840 -1.969988 1.007491 33 1 0 -0.388201 1.150068 1.199664 34 1 0 -1.755115 0.368997 2.022913 35 1 0 -0.120168 -1.965525 -1.733808 36 1 0 -1.752158 -2.572935 -1.399444 37 1 0 -0.343051 -3.381751 -0.694696 38 1 0 -1.067713 1.334397 -1.263602 39 1 0 -2.718124 0.171529 -2.524690 40 1 0 -5.975982 -1.370124 0.872822 41 1 0 -5.106251 -0.186211 -3.168844 42 1 0 -3.783890 1.870236 2.347513 43 1 0 3.092410 -1.056837 3.208855 44 1 0 -3.189201 4.403563 -0.905254 45 1 0 5.064193 -0.543625 2.339130 46 1 0 3.253820 -0.528414 -1.558791 47 1 0 7.242964 -0.014279 1.340724 48 1 0 5.451111 0.005656 -2.574546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429335 0.000000 3 F 8.750124 4.687465 0.000000 4 O 4.497755 4.261843 6.304134 0.000000 5 N 4.899417 3.419532 6.053662 2.984307 0.000000 6 N 2.573564 5.382421 8.719672 3.123636 4.944953 7 N 5.805491 4.562246 6.340322 2.859923 1.361122 8 N 6.986634 4.557264 5.834684 4.799687 2.196678 9 N 9.349208 12.933501 15.822858 9.619291 11.440752 10 C 3.769782 2.880167 5.669347 1.412248 2.464636 11 C 2.837343 3.123790 6.377966 2.386877 3.823050 12 C 3.502955 2.910105 6.372367 2.406346 1.448856 13 C 4.964599 2.371793 4.139918 2.421642 2.835587 14 C 3.988498 4.116156 6.372231 2.818337 5.004312 15 C 1.755706 4.177092 7.841764 2.980820 4.315710 16 C 5.210261 1.357026 3.592766 3.735865 3.312796 17 C 6.203425 3.617766 3.615007 2.755138 3.620266 18 C 2.543064 6.291490 9.970697 4.342739 5.732615 19 C 6.532921 2.340383 2.347520 4.869788 4.340137 20 C 7.367184 4.114617 2.357873 4.143422 4.581797 21 C 5.764477 3.431496 5.731482 4.208720 1.345643 22 C 1.710367 6.014711 10.140994 5.030363 5.800762 23 C 7.480946 3.594935 1.344192 4.997523 4.858942 24 C 3.975584 7.679323 11.131327 5.174443 6.776457 25 C 6.931842 5.058068 6.174690 4.064836 2.089898 26 C 4.687798 8.733940 12.415696 6.486570 7.792120 27 C 4.985246 8.162303 11.110645 5.013213 7.062109 28 C 6.062708 10.024894 13.530515 7.443882 8.885715 29 C 6.297775 9.529372 12.338164 6.195823 8.250528 30 C 6.763721 10.391707 13.503888 7.326052 9.099373 31 C 8.182433 11.784318 14.765756 8.563893 10.369846 32 H 2.792858 2.384897 6.102477 3.303296 4.044412 33 H 3.169833 3.894508 7.417914 2.544595 2.078343 34 H 3.160365 2.315281 6.432859 3.354420 2.058554 35 H 4.442563 4.960840 6.900043 2.520082 5.198986 36 H 4.846368 3.915124 5.432214 3.124352 5.125793 37 H 3.965064 4.651511 7.072250 3.841171 5.918630 38 H 5.097683 4.559316 6.329165 0.973978 2.528280 39 H 6.397131 4.495188 4.500343 2.338616 3.879140 40 H 6.953955 2.578807 2.611459 5.840562 5.016771 41 H 8.319653 5.198073 2.599238 4.765994 5.401143 42 H 5.637987 2.992419 5.759807 4.855093 2.130686 43 H 2.443899 6.818675 11.099039 6.059842 6.589668 44 H 7.884419 6.060951 6.604973 4.668757 3.130913 45 H 4.405031 8.662626 12.625260 6.917857 7.887888 46 H 4.927966 7.580455 10.212400 4.181887 6.529058 47 H 6.755949 10.860350 14.509692 8.450714 9.721909 48 H 7.127425 10.038538 12.483685 6.421220 8.673034 6 7 8 9 10 6 N 0.000000 7 N 5.282387 0.000000 8 N 7.124618 2.269311 0.000000 9 N 7.620523 11.151186 13.295140 0.000000 10 C 3.259581 2.981974 4.402283 10.471842 0.000000 11 C 2.489891 4.477540 5.836011 10.058267 1.558271 12 C 3.661394 2.431656 3.608387 10.608564 1.545995 13 C 4.680526 3.328988 4.134498 11.886493 1.529504 14 C 2.976532 5.407467 6.876274 10.042889 2.541843 15 C 1.301385 4.944995 6.490332 8.878695 2.539499 16 C 5.548862 4.139211 4.253935 12.994243 2.566532 17 C 5.484139 3.630470 4.466358 12.256886 2.548541 18 C 1.377977 6.117380 7.906124 6.863426 4.428376 19 C 6.873121 5.025412 4.696694 14.280774 3.858747 20 C 6.819325 4.602811 4.890745 13.600140 3.841606 21 C 6.177117 2.211268 1.325379 12.734403 3.512810 22 C 2.318872 6.444797 7.936866 7.764970 4.747960 23 C 7.395736 5.195003 4.979364 14.531291 4.325168 24 C 2.452689 6.938216 8.890458 5.399672 5.567505 25 C 6.593959 1.327922 1.355645 12.343355 4.068993 26 C 3.742658 7.995489 9.863064 4.835593 6.807072 27 C 2.837471 6.983561 9.106481 4.835959 5.722340 28 C 4.879080 8.940549 10.899210 3.515399 7.935342 29 C 4.221967 8.044233 10.216880 3.514509 7.022798 30 C 5.079103 8.970001 11.069796 2.592845 8.037629 31 C 6.469251 10.143391 12.273508 1.169491 9.363430 32 H 3.324353 4.945915 5.916902 10.938192 2.137573 33 H 3.112352 2.718694 4.223359 9.656750 2.161825 34 H 4.066690 3.309075 3.924201 11.201176 2.202356 35 H 2.752140 5.345889 7.080355 9.272836 2.816353 36 H 4.023656 5.499948 6.754068 11.014936 2.759782 37 H 3.183501 6.417007 7.837632 10.016414 3.494630 38 H 3.848435 2.036530 4.123150 9.901629 1.933719 39 H 5.242485 3.559063 4.831048 11.547004 2.716146 40 H 7.614877 5.836316 5.196230 15.126099 4.719991 41 H 7.550398 5.200576 5.515052 13.995712 4.713462 42 H 6.480439 3.238624 2.156086 13.286517 3.897612 43 H 3.361928 7.264553 8.658436 7.724200 5.755660 44 H 7.321738 2.102274 2.148523 12.604006 4.910081 45 H 4.100910 8.244958 9.945280 5.638861 7.038390 46 H 2.461083 6.383400 8.545410 5.654526 5.008342 47 H 5.844815 9.812688 11.704510 3.497519 8.886352 48 H 4.853851 8.324665 10.557243 3.495628 7.400494 11 12 13 14 15 11 C 0.000000 12 C 2.545336 0.000000 13 C 2.525442 2.527041 0.000000 14 C 1.524865 3.897465 3.047435 0.000000 15 C 1.501461 2.900356 3.863593 2.487737 0.000000 16 C 3.175579 3.077197 1.395160 3.821090 4.502922 17 C 3.561717 3.647708 1.396623 3.591251 4.895344 18 C 3.667862 4.465213 5.896829 4.266653 2.218645 19 C 4.455995 4.380365 2.452262 4.841764 5.842344 20 C 4.741408 4.805332 2.441103 4.652870 6.155551 21 C 4.798560 2.532078 3.405899 5.982886 5.410058 22 C 3.907407 4.485205 6.150293 4.791944 2.435335 23 C 5.077848 5.074087 2.795734 5.164363 6.528304 24 C 4.932439 5.641530 7.050014 5.295444 3.580021 25 C 5.598178 3.472838 4.017815 6.504765 6.180376 26 C 6.160022 6.687687 8.310170 6.611726 4.721861 27 C 5.227076 6.046033 7.132090 5.283635 4.131783 28 C 7.355679 7.865618 9.434833 7.672053 5.972256 29 C 6.590781 7.325921 8.410871 6.556555 5.516015 30 C 7.549352 8.154584 9.488230 7.656216 6.312987 31 C 8.920788 9.492555 10.793726 8.952384 7.719254 32 H 1.095861 2.801144 2.645600 2.150890 2.109997 33 H 2.852214 1.093741 3.456579 4.186555 2.642777 34 H 2.733454 1.090664 2.894025 4.204487 3.055702 35 H 2.162058 4.182780 3.502106 1.090986 2.748594 36 H 2.167796 4.228217 2.671673 1.092983 3.441534 37 H 2.163284 4.700656 3.999840 1.092161 2.728942 38 H 3.222208 2.433848 2.692268 3.769163 3.741880 39 H 3.744047 3.893829 2.131673 3.594120 4.909506 40 H 5.173024 5.056515 3.427957 5.629115 6.493680 41 H 5.621607 5.718109 3.426276 5.354514 7.007249 42 H 4.941277 2.866120 3.708581 6.203206 5.552280 43 H 4.942716 5.336980 7.144178 5.843068 3.495847 44 H 6.458151 4.456028 4.813034 7.234625 7.034356 45 H 6.337546 6.752484 8.532551 6.954236 4.842842 46 H 4.582213 5.547935 6.333066 4.472156 3.733398 47 H 8.292695 8.715639 10.397214 8.667912 6.866066 48 H 7.060907 7.837739 8.700813 6.854933 6.152426 16 17 18 19 20 16 C 0.000000 17 C 2.371344 0.000000 18 C 6.656587 6.785518 0.000000 19 C 1.385042 2.785728 8.014999 0.000000 20 C 2.757828 1.391145 8.125673 2.427384 0.000000 21 C 3.401958 4.126784 6.925095 4.113877 4.740889 22 C 6.649471 7.239789 1.376703 8.010833 8.519410 23 C 2.366283 2.385796 8.641080 1.387351 1.386597 24 C 7.941678 7.779564 1.463877 9.287692 9.147665 25 C 4.567246 4.128058 7.414645 5.156627 4.759508 26 C 9.123959 9.107441 2.503354 10.490205 10.477696 27 C 8.196620 7.623622 2.482294 9.483122 8.981864 28 C 10.336078 10.121268 3.772441 11.691535 11.500167 29 C 9.523972 8.803217 3.759315 10.793115 10.149251 30 C 10.524878 9.993442 4.270602 11.838452 11.359715 31 C 11.874005 11.218461 5.693945 13.172145 12.572988 32 H 2.772159 3.861195 4.307446 4.003878 4.835328 33 H 4.134294 4.466927 3.699710 5.457686 5.718966 34 H 2.952222 4.199292 4.727005 4.237115 5.201529 35 H 4.537890 3.777397 4.084563 5.554195 4.932904 36 H 3.347727 2.967147 5.334148 4.131330 3.813547 37 H 4.555315 4.597780 4.284832 5.519749 5.551133 38 H 3.973717 2.853296 4.934927 5.020708 4.165398 39 H 3.352964 1.084761 6.559304 3.870452 2.148370 40 H 2.153571 3.868425 8.680668 1.082752 3.412951 41 H 3.841406 2.165388 8.883629 3.402245 1.083672 42 H 3.307758 4.620172 7.162157 3.950709 5.120623 43 H 7.562635 8.271640 2.221463 8.915851 9.539954 44 H 5.448613 4.657741 8.147894 5.913443 5.172922 45 H 9.206920 9.459355 2.733613 10.582663 10.810438 46 H 7.470190 6.707061 2.674763 8.704484 8.043784 47 H 11.248081 11.131787 4.647513 12.615425 12.512363 48 H 9.895750 8.926941 4.628933 11.105624 10.232431 21 22 23 24 25 21 C 0.000000 22 C 6.830865 0.000000 23 C 4.712484 8.830782 0.000000 24 C 8.028668 2.531807 9.800448 0.000000 25 C 2.088034 7.664162 5.218594 8.242039 0.000000 26 C 8.987643 3.009866 11.079742 1.404598 9.261155 27 C 8.382719 3.777860 9.803360 1.404067 8.288004 28 C 10.113228 4.392562 12.197042 2.426399 10.192336 29 C 9.577775 4.954255 11.044957 2.426747 9.312988 30 C 10.390168 5.209890 12.190143 2.806828 10.223564 31 C 11.663974 6.608811 13.464035 4.230182 11.362933 32 H 4.769342 4.220682 4.865287 5.680611 5.927812 33 H 3.261437 3.777105 6.106392 4.772591 3.893293 34 H 2.650057 4.435302 5.188709 6.037735 4.135332 35 H 6.311144 4.899448 5.688726 4.866858 6.504351 36 H 5.949404 5.809699 4.298622 6.363719 6.447189 37 H 6.865195 4.714194 5.933515 5.295431 7.529793 38 H 3.739829 5.586777 5.063423 5.680990 3.226260 39 H 4.610796 7.203533 3.373342 7.386114 4.187362 40 H 4.581617 8.530289 2.162909 10.014682 5.867501 41 H 5.564866 9.384238 2.144958 9.807412 5.253830 42 H 1.081384 6.873769 4.809729 8.374431 3.149106 43 H 7.545395 1.080708 9.798955 2.938015 8.440668 44 H 3.132598 8.506046 5.763882 8.849625 1.081014 45 H 8.994457 2.702587 11.292851 2.164345 9.474631 46 H 7.864897 4.051365 8.926099 2.148192 7.686798 47 H 10.908047 5.048920 13.172294 3.409713 11.036768 48 H 10.014877 5.899607 11.226460 3.410426 9.560509 26 27 28 29 30 26 C 0.000000 27 C 2.414919 0.000000 28 C 1.383382 2.789127 0.000000 29 C 2.789056 1.384582 2.428084 0.000000 30 C 2.413504 2.413522 1.404913 1.403672 0.000000 31 C 3.714564 3.715083 2.451269 2.450633 1.423355 32 H 6.801568 6.138958 8.069394 7.517305 8.391086 33 H 5.747324 5.237255 6.895211 6.474924 7.219777 34 H 6.980722 6.633912 8.245595 7.953641 8.685560 35 H 6.244912 4.596436 7.173214 5.787569 6.985234 36 H 7.692385 6.284775 8.739689 7.524265 8.674001 37 H 6.527682 5.374463 7.590499 6.620162 7.638383 38 H 6.927966 5.496101 7.831783 6.592678 7.692418 39 H 8.742112 7.057128 9.650050 8.146920 9.392514 40 H 11.161123 10.312335 12.409136 11.648477 12.641578 41 H 11.164513 9.507815 12.113007 10.597668 11.862611 42 H 9.276731 8.868135 10.477444 10.116602 10.869602 43 H 2.893352 4.318023 4.226317 5.310334 5.280352 44 H 9.867900 8.764670 10.700667 9.687877 10.624751 45 H 1.085500 3.404464 2.130785 3.874507 3.391318 46 H 3.394360 1.084489 3.873548 2.145974 3.399663 47 H 2.146016 3.873875 1.084758 3.410536 2.159783 48 H 3.873969 2.147681 3.410574 1.084926 2.158303 31 32 33 34 35 31 C 0.000000 32 H 9.786438 0.000000 33 H 8.546167 3.311426 0.000000 34 H 10.061632 2.564598 1.776588 0.000000 35 H 8.218819 3.060419 4.287658 4.715506 0.000000 36 H 9.943799 2.496096 4.740938 4.513037 1.773172 37 H 8.929220 2.486982 4.912028 4.842256 1.770628 38 H 8.879588 4.030819 2.561912 3.493666 3.465317 39 H 10.550989 4.311991 4.500765 4.652641 3.455702 40 H 14.000681 4.536990 6.138526 4.707757 6.437358 41 H 13.013098 5.810958 6.567305 6.204249 5.485099 42 H 12.187368 4.674080 3.656078 2.544604 6.692765 43 H 6.607746 5.156982 4.584968 5.190179 5.964585 44 H 11.681546 6.870170 4.781371 5.187339 7.118339 45 H 4.579978 6.829732 5.821991 6.887368 6.744495 46 H 4.593714 5.575028 4.867308 6.222811 3.671472 47 H 2.674485 8.946541 7.720769 9.032038 8.214366 48 H 2.673213 8.048981 7.046410 8.555603 5.969216 36 37 38 39 40 36 H 0.000000 37 H 1.770998 0.000000 38 H 3.969151 4.805293 0.000000 39 H 3.119512 4.649264 2.380432 0.000000 40 H 4.944759 6.183339 5.997487 4.953122 0.000000 41 H 4.480755 6.246676 4.717200 2.499212 4.300365 42 H 6.157061 6.976947 4.550264 5.268759 4.180899 43 H 6.856005 5.696080 6.559535 8.254981 9.369682 44 H 7.140087 8.291925 3.748186 4.555721 6.653056 45 H 8.034779 6.818896 7.355741 9.205034 11.167750 46 H 5.409738 4.671795 4.715172 6.089909 9.581778 47 H 9.745125 8.545784 8.812990 10.686404 13.296533 48 H 7.740612 6.969983 6.780796 8.171070 12.014806 41 42 43 44 45 41 H 0.000000 42 H 6.033888 0.000000 43 H 10.423582 7.522843 0.000000 44 H 5.464883 4.165560 9.284422 0.000000 45 H 11.571666 9.171444 2.215341 10.154763 0.000000 46 H 8.520572 8.398934 4.799555 8.140272 4.297845 47 H 13.147961 11.231943 4.669469 11.549537 2.454397 48 H 10.575816 10.629608 6.335620 9.837840 4.959398 46 47 48 46 H 0.000000 47 H 4.958305 0.000000 48 H 2.478927 4.305865 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935855 0.0605594 0.0594165 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8981752967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000012 0.000005 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2798. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2327 1755. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990702 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001075 -0.000006752 -0.000002993 2 9 0.000000503 -0.000002859 -0.000002486 3 9 0.000002384 0.000002147 -0.000001725 4 8 0.000001694 0.000000341 0.000003199 5 7 0.000003924 -0.000000824 -0.000000699 6 7 0.000002903 0.000000158 -0.000004954 7 7 0.000001533 -0.000002097 0.000006140 8 7 -0.000000296 0.000003300 0.000008978 9 7 0.000002274 0.000006412 0.000002275 10 6 0.000001476 0.000001880 -0.000004614 11 6 -0.000001456 0.000000409 -0.000002042 12 6 -0.000001016 -0.000000075 0.000003737 13 6 -0.000000659 -0.000000271 0.000002170 14 6 0.000000436 0.000001561 -0.000003504 15 6 -0.000002020 -0.000001388 0.000001841 16 6 -0.000001405 -0.000001618 -0.000003091 17 6 -0.000000875 0.000002189 -0.000002297 18 6 -0.000001462 -0.000003941 -0.000001345 19 6 0.000002856 -0.000000558 -0.000000165 20 6 0.000001275 0.000003651 -0.000001044 21 6 -0.000004643 -0.000001940 0.000000354 22 6 0.000000083 -0.000000839 -0.000001243 23 6 -0.000003694 0.000001129 -0.000003505 24 6 0.000000556 -0.000000412 0.000000409 25 6 -0.000003264 -0.000004627 0.000006795 26 6 -0.000000710 -0.000002229 0.000001716 27 6 0.000000564 0.000001834 0.000000174 28 6 0.000002150 -0.000000067 0.000001736 29 6 -0.000000184 0.000003204 -0.000001613 30 6 -0.000000008 0.000003414 0.000002210 31 6 -0.000003178 -0.000003343 0.000001768 32 1 0.000000028 -0.000001084 -0.000003596 33 1 -0.000000450 -0.000002611 0.000002231 34 1 -0.000000101 -0.000003529 0.000000515 35 1 0.000000886 0.000002777 -0.000003316 36 1 0.000000585 0.000002546 -0.000003978 37 1 0.000000085 0.000001310 -0.000004884 38 1 0.000000025 0.000002176 0.000001665 39 1 -0.000000493 0.000003535 0.000000140 40 1 -0.000000838 -0.000001772 -0.000003458 41 1 0.000000582 0.000004661 -0.000001121 42 1 0.000000338 -0.000003728 0.000001788 43 1 -0.000001212 -0.000004727 -0.000000714 44 1 0.000000387 0.000000680 0.000007157 45 1 -0.000000325 -0.000003385 -0.000000767 46 1 0.000000131 0.000002520 -0.000000249 47 1 -0.000000725 -0.000001689 0.000000968 48 1 0.000000282 0.000004533 0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008978 RMS 0.000002626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004759 RMS 0.000000977 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.58D-09 DEPred=-3.86D-09 R= 6.70D-01 Trust test= 6.70D-01 RLast= 7.81D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00127 0.00247 0.00466 0.00505 0.00710 Eigenvalues --- 0.00833 0.01002 0.01286 0.01494 0.01567 Eigenvalues --- 0.01729 0.01797 0.01859 0.01971 0.02031 Eigenvalues --- 0.02043 0.02113 0.02121 0.02128 0.02143 Eigenvalues --- 0.02171 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02227 0.02238 0.02256 0.02260 0.02272 Eigenvalues --- 0.02359 0.02460 0.02482 0.02712 0.02897 Eigenvalues --- 0.03895 0.04573 0.04938 0.05114 0.05464 Eigenvalues --- 0.05625 0.05665 0.05833 0.05997 0.06697 Eigenvalues --- 0.06758 0.07545 0.08363 0.09245 0.12711 Eigenvalues --- 0.14311 0.15553 0.15920 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16007 Eigenvalues --- 0.16032 0.16036 0.16136 0.16229 0.17034 Eigenvalues --- 0.17557 0.19069 0.19388 0.20924 0.22031 Eigenvalues --- 0.22511 0.22556 0.22938 0.23283 0.23933 Eigenvalues --- 0.24094 0.24316 0.24510 0.24865 0.24988 Eigenvalues --- 0.25023 0.25112 0.25639 0.26193 0.26270 Eigenvalues --- 0.27582 0.28006 0.28889 0.29382 0.29774 Eigenvalues --- 0.31049 0.32262 0.33014 0.33547 0.34357 Eigenvalues --- 0.34413 0.34520 0.34585 0.34855 0.35238 Eigenvalues --- 0.35311 0.35377 0.35401 0.35473 0.35543 Eigenvalues --- 0.35603 0.35676 0.35826 0.35927 0.36243 Eigenvalues --- 0.36629 0.39151 0.41460 0.41914 0.42230 Eigenvalues --- 0.42865 0.43003 0.44822 0.45054 0.45900 Eigenvalues --- 0.46170 0.46477 0.46764 0.47070 0.47467 Eigenvalues --- 0.47774 0.47933 0.48580 0.49788 0.51439 Eigenvalues --- 0.52114 0.52833 0.54395 0.55393 0.59752 Eigenvalues --- 0.62072 0.64740 1.22426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.01916644D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85064 0.07275 0.07661 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 -0.00000 0.00001 -0.00001 -0.00001 3.31780 R2 3.23213 -0.00000 -0.00000 0.00001 0.00000 3.23213 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00001 -0.00001 2.54015 R5 2.66876 -0.00000 0.00000 -0.00001 -0.00000 2.66876 R6 1.84055 0.00000 -0.00000 0.00000 0.00000 1.84055 R7 2.57215 -0.00000 -0.00000 -0.00000 -0.00001 2.57214 R8 2.73794 -0.00000 0.00000 -0.00001 -0.00000 2.73794 R9 2.54290 0.00000 -0.00000 0.00001 0.00000 2.54290 R10 2.45926 0.00000 -0.00000 0.00001 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 -0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94471 -0.00000 0.00000 -0.00001 -0.00000 2.94470 R17 2.92151 0.00000 -0.00000 0.00001 0.00001 2.92152 R18 2.89034 0.00000 -0.00000 0.00002 0.00001 2.89035 R19 2.88158 -0.00000 -0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 -0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 -0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 -0.00000 0.00000 0.00000 2.06687 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63647 -0.00000 -0.00000 0.00000 0.00000 2.63647 R25 2.63923 0.00000 0.00000 -0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00001 -0.00000 2.61735 R30 2.62888 -0.00000 -0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 -0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 -0.00000 0.00001 0.00000 2.76633 R34 2.62171 0.00000 -0.00000 0.00001 0.00000 2.62172 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 0.00000 0.00000 -0.00000 0.00000 2.65431 R41 2.65330 0.00000 -0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 -0.00000 -0.00000 2.61421 R44 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 -0.00000 0.00000 0.00000 2.65490 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55797 0.00000 -0.00000 0.00000 0.00000 1.55798 A2 1.86442 0.00000 0.00000 0.00000 0.00000 1.86442 A3 2.09119 -0.00000 -0.00001 0.00001 0.00001 2.09120 A4 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00001 -0.00001 -0.00000 2.26728 A6 1.95069 -0.00000 0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 -0.00000 -0.00000 -0.00000 -0.00000 1.78025 A8 1.78546 -0.00000 -0.00000 -0.00000 -0.00001 1.78546 A9 1.86458 -0.00000 -0.00000 -0.00000 -0.00000 1.86458 A10 1.89861 -0.00000 0.00000 0.00000 0.00001 1.89862 A11 1.93294 0.00000 0.00000 0.00001 0.00002 1.93296 A12 1.92263 0.00000 0.00000 -0.00001 -0.00001 1.92262 A13 1.91539 -0.00000 -0.00000 -0.00001 -0.00001 1.91538 A14 1.92865 0.00000 0.00000 -0.00000 0.00000 1.92865 A15 1.93832 -0.00000 -0.00000 0.00000 0.00000 1.93832 A16 1.95789 0.00000 -0.00000 0.00000 0.00000 1.95790 A17 1.84966 -0.00000 0.00000 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0.00000 0.00000 1.93124 A55 2.13639 -0.00000 -0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 -0.00000 0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 -0.00001 -0.00000 1.92796 A58 2.10409 -0.00000 -0.00000 0.00000 -0.00000 2.10409 A59 2.25106 0.00000 -0.00000 0.00000 0.00000 2.25106 A60 2.06809 0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08396 0.00000 -0.00000 0.00001 0.00000 2.08396 A62 2.13114 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12122 0.00000 0.00000 -0.00000 -0.00000 2.12122 A64 2.09217 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 -0.00000 0.00000 0.00000 2.06980 A66 2.01543 0.00000 0.00000 0.00000 0.00000 2.01543 A67 2.11547 -0.00000 0.00000 -0.00001 -0.00001 2.11547 A68 2.15225 -0.00000 -0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 -0.00000 0.00000 0.00000 2.07396 A72 2.11128 0.00000 0.00000 -0.00000 -0.00000 2.11128 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0.00001 -0.00462 D25 3.12839 -0.00000 -0.00000 -0.00001 -0.00001 3.12838 D26 0.01822 0.00000 0.00001 0.00003 0.00003 0.01825 D27 -3.13406 0.00000 -0.00000 -0.00000 -0.00001 -3.13406 D28 -0.00828 -0.00000 -0.00000 -0.00002 -0.00003 -0.00830 D29 -3.14109 -0.00000 -0.00000 -0.00001 -0.00001 -3.14110 D30 -0.95089 -0.00000 -0.00002 -0.00000 -0.00002 -0.95090 D31 1.21869 -0.00000 -0.00002 -0.00001 -0.00003 1.21866 D32 -3.01911 -0.00000 -0.00001 -0.00001 -0.00002 -3.01913 D33 -3.01030 0.00000 -0.00001 -0.00000 -0.00002 -3.01031 D34 -0.84072 -0.00000 -0.00001 -0.00001 -0.00003 -0.84075 D35 1.20466 0.00000 -0.00001 -0.00001 -0.00002 1.20464 D36 1.14564 0.00000 -0.00002 0.00001 -0.00001 1.14563 D37 -2.96797 -0.00000 -0.00002 0.00000 -0.00001 -2.96799 D38 -0.92259 0.00000 -0.00001 0.00000 -0.00001 -0.92260 D39 1.28116 0.00000 -0.00001 0.00001 0.00001 1.28116 D40 -0.80546 0.00000 0.00000 -0.00000 -0.00000 -0.80547 D41 -2.90711 0.00000 -0.00000 0.00001 0.00001 -2.90710 D42 -2.96371 -0.00000 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3.13756 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00040 -0.00000 0.00000 -0.00001 -0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D100 3.14103 -0.00000 0.00000 -0.00001 -0.00001 3.14102 D101 3.13958 0.00000 0.00001 0.00000 0.00001 3.13959 D102 -0.00260 0.00000 0.00001 0.00000 0.00001 -0.00259 D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13939 -0.00000 0.00001 0.00000 0.00001 3.13940 D105 -3.13931 -0.00000 -0.00001 -0.00000 -0.00001 -3.13931 D106 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 -0.00000 -0.00000 -0.00000 -0.00000 -3.13975 D109 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D111 -3.14080 -0.00000 -0.00001 -0.00000 -0.00001 -3.14081 D112 0.00080 0.00000 -0.00000 -0.00000 -0.00001 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14069 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D117 0.00095 0.00000 -0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14066 0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 0.00098 0.00000 -0.00000 0.00000 -0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-9.276039D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761987 -1.455824 2.590380 2 9 0 -3.561550 -1.047028 1.719164 3 9 0 -6.947937 -0.992609 -1.521473 4 8 0 -0.807801 0.398255 -1.194824 5 7 0 -2.256872 1.996809 0.866976 6 7 0 1.600825 -1.023275 0.196120 7 7 0 -2.030674 2.790771 -0.215200 8 7 0 -3.938482 3.410021 0.846206 9 7 0 8.794366 0.587188 -1.735649 10 6 0 -1.523860 -0.145774 -0.105911 11 6 0 -0.842207 -1.500960 0.250495 12 6 0 -1.428135 0.829461 1.089859 13 6 0 -2.985929 -0.386777 -0.484951 14 6 0 -0.760028 -2.410736 -0.970476 15 6 0 0.517387 -1.309066 0.858006 16 6 0 -3.939308 -0.824118 0.434980 17 6 0 -3.439394 -0.163172 -1.786845 18 6 0 2.690242 -0.894988 1.030104 19 6 0 -5.271869 -1.034924 0.121649 20 6 0 -4.766089 -0.362042 -2.155105 21 6 0 -3.400156 2.371652 1.469601 22 6 0 2.418213 -1.093200 2.365029 23 6 0 -5.660569 -0.795958 -1.188526 24 6 0 3.998480 -0.576511 0.455626 25 6 0 -3.068532 3.618058 -0.172457 26 6 0 5.138353 -0.426459 1.262515 27 6 0 4.132008 -0.414903 -0.932704 28 6 0 6.369697 -0.127722 0.707272 29 6 0 5.358999 -0.116170 -1.500435 30 6 0 6.491054 0.029918 -0.683486 31 6 0 7.755569 0.336118 -1.260700 32 1 0 -1.480856 -1.969953 1.007517 33 1 0 -0.388223 1.150069 1.199693 34 1 0 -1.755159 0.369008 2.022911 35 1 0 -0.120137 -1.965548 -1.733759 36 1 0 -1.752151 -2.572918 -1.399426 37 1 0 -0.343078 -3.381756 -0.694633 38 1 0 -1.067701 1.334392 -1.263622 39 1 0 -2.718111 0.171501 -2.524713 40 1 0 -5.975981 -1.370178 0.872771 41 1 0 -5.106223 -0.186284 -3.168892 42 1 0 -3.783833 1.870333 2.347587 43 1 0 3.092407 -1.056738 3.208866 44 1 0 -3.189205 4.403594 -0.905235 45 1 0 5.064225 -0.543780 2.339107 46 1 0 3.253777 -0.528295 -1.558778 47 1 0 7.242994 -0.014435 1.340690 48 1 0 5.451066 0.005771 -2.574548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429347 0.000000 3 F 8.750134 4.687463 0.000000 4 O 4.497734 4.261843 6.304164 0.000000 5 N 4.899419 3.419554 6.053710 2.984325 0.000000 6 N 2.573564 5.382411 8.719656 3.123611 4.944975 7 N 5.805498 4.562241 6.340331 2.859932 1.361119 8 N 6.986630 4.557347 5.834884 4.799761 2.196682 9 N 9.349199 12.933486 15.822823 9.619240 11.440740 10 C 3.769790 2.880163 5.669353 1.412246 2.464645 11 C 2.837347 3.123759 6.377949 2.386870 3.823050 12 C 3.502961 2.910102 6.372379 2.406352 1.448855 13 C 4.964615 2.371791 4.139918 2.421660 2.835615 14 C 3.988494 4.116114 6.372198 2.818341 5.004320 15 C 1.755702 4.177079 7.841756 2.980801 4.315715 16 C 5.210276 1.357025 3.592763 3.735879 3.312829 17 C 6.203440 3.617765 3.615005 2.755172 3.620310 18 C 2.543062 6.291489 9.970686 4.342705 5.732629 19 C 6.532934 2.340383 2.347518 4.869806 4.340176 20 C 7.367199 4.114618 2.357873 4.143457 4.581847 21 C 5.764474 3.431574 5.731626 4.208772 1.345646 22 C 1.710369 6.014719 10.140995 5.030323 5.800753 23 C 7.480962 3.594938 1.344189 4.997554 4.858991 24 C 3.975582 7.679322 11.131313 5.174407 6.776475 25 C 6.931842 5.058095 6.174779 4.064883 2.089896 26 C 4.687793 8.733954 12.415697 6.486557 7.792177 27 C 4.985246 8.162281 11.110607 5.013147 7.062081 28 C 6.062703 10.024905 13.530511 7.443863 8.885765 29 C 6.297774 9.529350 12.338122 6.195760 8.250502 30 C 6.763714 10.391698 13.503862 7.326010 9.099384 31 C 8.182424 11.784307 14.765725 8.563849 10.369854 32 H 2.792872 2.384852 6.102456 3.303289 4.044397 33 H 3.169807 3.894495 7.417929 2.544598 2.078345 34 H 3.160389 2.315269 6.432854 3.354423 2.058552 35 H 4.442538 4.960814 6.900038 2.520098 5.199012 36 H 4.846374 3.915082 5.432170 3.124344 5.125790 37 H 3.965059 4.651444 7.072188 3.841177 5.918630 38 H 5.097686 4.559326 6.329186 0.973979 2.528313 39 H 6.397144 4.495185 4.500342 2.338655 3.879180 40 H 6.953973 2.578814 2.611448 5.840581 5.016812 41 H 8.319666 5.198075 2.599242 4.766033 5.401197 42 H 5.637975 2.992544 5.760002 4.855148 2.130685 43 H 2.443900 6.818684 11.099042 6.059794 6.589642 44 H 7.884417 6.060972 6.605061 4.668800 3.130909 45 H 4.405021 8.662655 12.625275 6.917860 7.887980 46 H 4.927966 7.580414 10.212344 4.181791 6.528988 47 H 6.755944 10.860372 14.509698 8.450707 9.721983 48 H 7.127426 10.038506 12.483630 6.421144 8.672982 6 7 8 9 10 6 N 0.000000 7 N 5.282415 0.000000 8 N 7.124651 2.269314 0.000000 9 N 7.620521 11.151189 13.295103 0.000000 10 C 3.259584 2.981962 4.402341 10.471822 0.000000 11 C 2.489889 4.477530 5.836054 10.058263 1.558270 12 C 3.661421 2.431659 3.608392 10.608568 1.545999 13 C 4.680524 3.328977 4.134611 11.886471 1.529510 14 C 2.976511 5.407463 6.876344 10.042881 2.541843 15 C 1.301387 4.945002 6.490353 8.878694 2.539502 16 C 5.548855 4.139207 4.254061 12.994224 2.566535 17 C 5.484135 3.630474 4.466514 12.256857 2.548552 18 C 1.377976 6.117405 7.906131 6.863422 4.428375 19 C 6.873108 5.025411 4.696854 14.280748 3.858749 20 C 6.819317 4.602821 4.890936 13.600107 3.841617 21 C 6.177143 2.211265 1.325378 12.734374 3.512856 22 C 2.318874 6.444796 7.936837 7.764959 4.747957 23 C 7.395726 5.195010 4.979556 14.531262 4.325177 24 C 2.452691 6.938249 8.890465 5.399666 5.567504 25 C 6.593991 1.327924 1.355643 12.343341 4.069014 26 C 3.742659 7.995571 9.863104 4.835586 6.807089 27 C 2.837472 6.983538 9.106447 4.835958 5.722312 28 C 4.879081 8.940626 10.899243 3.515391 7.935354 29 C 4.221967 8.044215 10.216843 3.514511 7.022771 30 C 5.079100 8.970030 11.069791 2.592844 8.037618 31 C 6.469246 10.143419 12.273499 1.169491 9.363416 32 H 3.324354 4.945890 5.916930 10.938195 2.137569 33 H 3.112378 2.718725 4.223349 9.656759 2.161824 34 H 4.066724 3.309075 3.924193 11.201198 2.202358 35 H 2.752094 5.345908 7.080446 9.272800 2.816363 36 H 4.023631 5.499920 6.754144 11.014913 2.759769 37 H 3.183494 6.417002 7.837687 10.016442 3.494627 38 H 3.848438 2.036552 4.123226 9.901590 1.933719 39 H 5.242483 3.559072 4.831191 11.546971 2.716156 40 H 7.614867 5.836319 5.196384 15.126079 4.719996 41 H 7.550388 5.200592 5.515255 13.995671 4.713472 42 H 6.480457 3.238619 2.156084 13.286473 3.897669 43 H 3.361931 7.264537 8.658377 7.724187 5.755651 44 H 7.321768 2.102271 2.148522 12.603988 4.910096 45 H 4.100908 8.245077 9.945352 5.638854 7.038422 46 H 2.461082 6.383324 8.545342 5.654529 5.008290 47 H 5.844816 9.812792 11.704564 3.497508 8.886374 48 H 4.853853 8.324612 10.557181 3.495633 7.400454 11 12 13 14 15 11 C 0.000000 12 C 2.545331 0.000000 13 C 2.525437 2.527050 0.000000 14 C 1.524866 3.897464 3.047423 0.000000 15 C 1.501462 2.900364 3.863596 2.487732 0.000000 16 C 3.175561 3.077203 1.395160 3.821058 4.502916 17 C 3.561716 3.647727 1.396624 3.591241 4.895348 18 C 3.667859 4.465236 5.896829 4.266635 2.218643 19 C 4.455974 4.380372 2.452260 4.841726 5.842334 20 C 4.741403 4.805352 2.441105 4.652851 6.155551 21 C 4.798588 2.532078 3.405992 5.982933 5.410071 22 C 3.907410 4.485207 6.150298 4.791941 2.435335 23 C 5.077837 5.074103 2.795737 5.164335 6.528301 24 C 4.932437 5.641558 7.050012 5.295427 3.580022 25 C 5.598193 3.472840 4.017858 6.504797 6.180390 26 C 6.160019 6.687744 8.310185 6.611694 4.721859 27 C 5.227073 6.046023 7.132062 5.283634 4.131786 28 C 7.355677 7.865670 9.434842 7.672025 5.972255 29 C 6.590777 7.325915 8.410841 6.556552 5.516017 30 C 7.549346 8.154605 9.488217 7.656196 6.312985 31 C 8.920780 9.492573 10.793709 8.952364 7.719251 32 H 1.095861 2.801122 2.645592 2.150893 2.110001 33 H 2.852198 1.093742 3.456588 4.186550 2.642768 34 H 2.733444 1.090663 2.894024 4.204477 3.055716 35 H 2.162057 4.182793 3.502114 1.090987 2.748572 36 H 2.167794 4.228204 2.671645 1.092982 3.441529 37 H 2.163282 4.700650 3.999816 1.092161 2.728943 38 H 3.222208 2.433874 2.692276 3.769162 3.741882 39 H 3.744051 3.893851 2.131673 3.594119 4.909512 40 H 5.173004 5.056524 3.427958 5.629076 6.493672 41 H 5.621602 5.718131 3.426278 5.354497 7.007249 42 H 4.941313 2.866113 3.708702 6.203265 5.552290 43 H 4.942719 5.336969 7.144180 5.843069 3.495846 44 H 6.458163 4.456029 4.813066 7.234656 7.034367 45 H 6.337541 6.752567 8.532581 6.954192 4.842836 46 H 4.582208 5.547890 6.333014 4.472171 3.733401 47 H 8.292693 8.715708 10.397234 8.667878 6.866065 48 H 7.060906 7.837714 8.700770 6.854942 6.152431 16 17 18 19 20 16 C 0.000000 17 C 2.371344 0.000000 18 C 6.656585 6.785514 0.000000 19 C 1.385040 2.785725 8.014992 0.000000 20 C 2.757829 1.391145 8.125667 2.427384 0.000000 21 C 3.402068 4.126901 6.925102 4.114006 4.741028 22 C 6.649478 7.239791 1.376703 8.010837 8.519413 23 C 2.366285 2.385796 8.641075 1.387354 1.386597 24 C 7.941676 7.779557 1.463878 9.287684 9.147655 25 C 4.567293 4.128134 7.414662 5.156689 4.759600 26 C 9.123973 9.107452 2.503354 10.490212 10.477703 27 C 8.196594 7.623586 2.482295 9.483090 8.981825 28 C 10.336087 10.121273 3.772440 11.691537 11.500167 29 C 9.523945 8.803179 3.759314 10.793082 10.149209 30 C 10.524865 9.993423 4.270599 11.838433 11.359691 31 C 11.873990 11.218437 5.693939 13.172122 12.572960 32 H 2.772133 3.861191 4.307450 4.003851 4.835319 33 H 4.134296 4.466952 3.699725 5.457690 5.718991 34 H 2.952216 4.199298 4.727043 4.237107 5.201534 35 H 4.537880 3.777413 4.084516 5.554182 4.932913 36 H 3.347686 2.967113 5.334128 4.131284 3.813508 37 H 4.555261 4.597759 4.284830 5.519684 5.551097 38 H 3.973731 2.853312 4.934922 5.020723 4.165418 39 H 3.352963 1.084760 6.559299 3.870449 2.148370 40 H 2.153574 3.868423 8.680667 1.082753 3.412948 41 H 3.841408 2.165388 8.883620 3.402247 1.083672 42 H 3.307916 4.620315 7.162151 3.950895 5.120797 43 H 7.562643 8.271640 2.221464 8.915857 9.539955 44 H 5.448651 4.657808 8.147908 5.913498 5.173009 45 H 9.206948 9.459381 2.733611 10.582684 10.810460 46 H 7.470144 6.707002 2.674761 8.704433 8.043725 47 H 11.248101 11.131803 4.647514 12.615438 12.512374 48 H 9.895711 8.926886 4.628934 11.105578 10.232374 21 22 23 24 25 21 C 0.000000 22 C 6.830842 0.000000 23 C 4.712628 8.830788 0.000000 24 C 8.028675 2.531804 9.800440 0.000000 25 C 2.088028 7.664147 5.218678 8.242061 0.000000 26 C 8.987683 3.009858 11.079750 1.404598 9.261222 27 C 8.382687 3.777860 9.803326 1.404068 8.287975 28 C 10.113261 4.392554 12.197045 2.426398 10.192397 29 C 9.577743 4.954252 11.044920 2.426746 9.312961 30 C 10.390165 5.209882 12.190122 2.806823 10.223579 31 C 11.663968 6.608800 13.464010 4.230176 11.362947 32 H 4.769357 4.220696 4.865272 5.680616 5.927810 33 H 3.261419 3.777081 6.106410 4.772618 3.893305 34 H 2.650047 4.435327 5.188709 6.037777 4.135326 35 H 6.311207 4.899415 5.688726 4.866810 6.504410 36 H 5.949454 5.809700 4.298581 6.363695 6.447208 37 H 6.865226 4.714207 5.933463 5.295434 7.529818 38 H 3.739888 5.586762 5.063444 5.680983 3.226313 39 H 4.610899 7.203531 3.373341 7.386105 4.187441 40 H 4.581743 8.530301 2.162906 10.014679 5.867560 41 H 5.565008 9.384237 2.144959 9.807397 5.253935 42 H 1.081383 6.873733 4.809922 8.374424 3.149099 43 H 7.545348 1.080708 9.798962 2.938013 8.440630 44 H 3.132592 8.506028 5.763960 8.849645 1.081014 45 H 8.994528 2.702576 11.292874 2.164344 9.474734 46 H 7.864833 4.051363 8.926046 2.148192 7.686724 47 H 10.908101 5.048913 13.172306 3.409712 11.036856 48 H 10.014822 5.899606 11.226409 3.410427 9.560450 26 27 28 29 30 26 C 0.000000 27 C 2.414923 0.000000 28 C 1.383382 2.789131 0.000000 29 C 2.789060 1.384581 2.428089 0.000000 30 C 2.413503 2.413519 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451266 2.450630 1.423353 32 H 6.801569 6.138965 8.069396 7.517310 8.391087 33 H 5.747385 5.237246 6.895267 6.474921 7.219803 34 H 6.980794 6.633921 8.245661 7.953653 8.685597 35 H 6.244852 4.596404 7.173158 5.787536 6.985185 36 H 7.692351 6.284758 8.739655 7.524245 8.673970 37 H 6.527657 5.374504 7.590483 6.620200 7.638391 38 H 6.927993 5.496046 7.831801 6.592623 7.692399 39 H 8.742121 7.057088 9.650053 8.146877 9.392491 40 H 11.161135 10.312310 12.409144 11.648451 12.641565 41 H 11.164515 9.507771 12.113002 10.597619 11.862581 42 H 9.276748 8.868098 10.477454 10.116563 10.869583 43 H 2.893343 4.318024 4.226308 5.310332 5.280344 44 H 9.867968 8.764635 10.700730 9.687844 10.624765 45 H 1.085500 3.404466 2.130786 3.874509 3.391318 46 H 3.394362 1.084488 3.873551 2.145975 3.399662 47 H 2.146017 3.873878 1.084758 3.410540 2.159784 48 H 3.873973 2.147680 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786436 0.000000 33 H 8.546192 3.311392 0.000000 34 H 10.061666 2.564567 1.776586 0.000000 35 H 8.218772 3.060420 4.287666 4.715507 0.000000 36 H 9.943766 2.496106 4.740923 4.513017 1.773173 37 H 8.929228 2.486974 4.912020 4.842235 1.770630 38 H 8.879565 4.030815 2.561950 3.493689 3.465330 39 H 10.550962 4.311992 4.500797 4.652651 3.455728 40 H 14.000665 4.536963 6.138531 4.707752 6.437342 41 H 13.013063 5.810951 6.567336 6.204256 5.485111 42 H 12.187345 4.674108 3.656038 2.544585 6.692835 43 H 6.607735 5.156999 4.584927 5.190196 5.964555 44 H 11.681559 6.870166 4.781386 5.187332 7.118399 45 H 4.579975 6.829729 5.822077 6.887464 6.744425 46 H 4.593712 5.575035 4.867261 6.222788 3.671460 47 H 2.674482 8.946543 7.720843 9.032121 8.214304 48 H 2.673212 8.048989 7.046389 8.555597 5.969199 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969129 4.805297 0.000000 39 H 3.119484 4.649259 2.380445 0.000000 40 H 4.944715 6.183267 5.997507 4.953119 0.000000 41 H 4.480718 6.246643 4.717220 2.499211 4.300363 42 H 6.157136 6.976986 4.550323 5.268881 4.181089 43 H 6.856012 5.696101 6.559509 8.254975 9.369698 44 H 7.140103 8.291952 3.748229 4.555793 6.653109 45 H 8.034738 6.818843 7.355795 9.205060 11.167776 46 H 5.409731 4.671869 4.715071 6.089843 9.581735 47 H 9.745086 8.545753 8.813027 10.686418 13.296552 48 H 7.740599 6.970045 6.780714 8.171009 12.014768 41 42 43 44 45 41 H 0.000000 42 H 6.034064 0.000000 43 H 10.423580 7.522780 0.000000 44 H 5.464987 4.165554 9.284380 0.000000 45 H 11.571684 9.171486 2.215327 10.154870 0.000000 46 H 8.520507 8.398873 4.799555 8.140189 4.297845 47 H 13.147967 11.231968 4.669460 11.549630 2.454400 48 H 10.575750 10.629551 6.335620 9.837771 4.959401 46 47 48 46 H 0.000000 47 H 4.958308 0.000000 48 H 2.478929 4.305869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935796 0.0605595 0.0594166 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8941561164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000001 0.000001 -0.000004 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2839 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2908 1149. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000805 -0.000003947 -0.000001939 2 9 -0.000000293 -0.000002943 -0.000001857 3 9 0.000000378 0.000002009 -0.000002570 4 8 -0.000001311 0.000001688 0.000001941 5 7 -0.000001042 -0.000001740 -0.000000381 6 7 0.000001487 0.000000472 -0.000002943 7 7 0.000000841 -0.000000597 0.000005318 8 7 -0.000001441 -0.000000596 0.000005746 9 7 0.000001396 0.000003343 0.000002245 10 6 -0.000000125 0.000001278 -0.000001648 11 6 -0.000000174 -0.000000908 -0.000001966 12 6 -0.000000313 -0.000001712 0.000001274 13 6 0.000001355 0.000000852 0.000000898 14 6 0.000000396 0.000002237 -0.000003043 15 6 -0.000001322 -0.000002577 -0.000001000 16 6 0.000000338 -0.000000338 -0.000002597 17 6 0.000000369 0.000002603 -0.000000684 18 6 0.000000384 -0.000001505 -0.000000974 19 6 -0.000000127 -0.000000792 -0.000002300 20 6 0.000001022 0.000003473 -0.000001437 21 6 -0.000000695 -0.000001263 0.000004388 22 6 -0.000000969 -0.000003836 -0.000001662 23 6 -0.000000178 0.000001034 -0.000001002 24 6 -0.000000592 -0.000000507 -0.000000480 25 6 0.000000337 -0.000001947 0.000005851 26 6 -0.000000933 -0.000001905 0.000000731 27 6 0.000000119 0.000001638 0.000002088 28 6 0.000001295 -0.000000431 0.000000367 29 6 0.000000367 0.000002813 -0.000001044 30 6 -0.000000012 0.000001152 0.000002513 31 6 -0.000001090 0.000002657 0.000001647 32 1 0.000000354 -0.000001724 -0.000003442 33 1 -0.000000344 -0.000002043 0.000002048 34 1 -0.000000267 -0.000003489 0.000000493 35 1 0.000000509 0.000002478 -0.000003241 36 1 0.000000300 0.000002163 -0.000004393 37 1 0.000000301 0.000000923 -0.000005150 38 1 -0.000000111 0.000001509 0.000002299 39 1 0.000000045 0.000003997 -0.000000459 40 1 -0.000000141 -0.000001733 -0.000003105 41 1 0.000000669 0.000004721 -0.000000851 42 1 -0.000000241 -0.000004258 0.000002492 43 1 -0.000001032 -0.000005148 -0.000000817 44 1 -0.000000046 0.000000949 0.000006891 45 1 -0.000000218 -0.000003353 -0.000000274 46 1 -0.000000003 0.000002611 -0.000000433 47 1 -0.000000476 -0.000001750 0.000000992 48 1 0.000000430 0.000004443 0.000001471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006891 RMS 0.000002144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002306 RMS 0.000000476 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.01D-09 DEPred=-9.28D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.26D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00246 0.00436 0.00503 0.00695 Eigenvalues --- 0.00724 0.00999 0.01288 0.01491 0.01549 Eigenvalues --- 0.01718 0.01797 0.01866 0.01980 0.02029 Eigenvalues --- 0.02043 0.02111 0.02122 0.02131 0.02152 Eigenvalues --- 0.02171 0.02173 0.02192 0.02207 0.02213 Eigenvalues --- 0.02232 0.02237 0.02256 0.02260 0.02272 Eigenvalues --- 0.02358 0.02460 0.02476 0.02749 0.02912 Eigenvalues --- 0.03894 0.04893 0.04945 0.05135 0.05475 Eigenvalues --- 0.05630 0.05671 0.05872 0.06160 0.06681 Eigenvalues --- 0.07206 0.07559 0.08393 0.09240 0.12677 Eigenvalues --- 0.14679 0.15601 0.15686 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16008 Eigenvalues --- 0.16019 0.16038 0.16145 0.16229 0.16939 Eigenvalues --- 0.17572 0.19088 0.19469 0.21611 0.22006 Eigenvalues --- 0.22502 0.22805 0.23018 0.23194 0.23905 Eigenvalues --- 0.23992 0.24340 0.24543 0.24877 0.24967 Eigenvalues --- 0.25012 0.25134 0.25698 0.26196 0.26529 Eigenvalues --- 0.27524 0.28184 0.29122 0.29792 0.30803 Eigenvalues --- 0.32020 0.32289 0.32975 0.33613 0.34342 Eigenvalues --- 0.34402 0.34513 0.34589 0.34851 0.35232 Eigenvalues --- 0.35307 0.35376 0.35399 0.35512 0.35570 Eigenvalues --- 0.35632 0.35705 0.35861 0.35930 0.36233 Eigenvalues --- 0.36729 0.38922 0.41459 0.41903 0.42209 Eigenvalues --- 0.42524 0.42927 0.44710 0.45124 0.45980 Eigenvalues --- 0.46249 0.46682 0.46944 0.47080 0.47480 Eigenvalues --- 0.47816 0.47969 0.48602 0.50005 0.51347 Eigenvalues --- 0.52113 0.52977 0.54410 0.55195 0.59396 Eigenvalues --- 0.61991 0.63370 1.22054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.77456136D-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= 1.45968237D-03 Quartic linear search produced a step of 0.04083. Iteration 1 RMS(Cart)= 0.00002927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31780 -0.00000 -0.00000 -0.00000 -0.00000 3.31779 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23213 R3 2.56441 0.00000 -0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 -0.00000 -0.00000 -0.00000 -0.00000 2.54015 R5 2.66876 -0.00000 -0.00000 -0.00000 -0.00001 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 -0.00000 -0.00000 -0.00000 2.57214 R8 2.73794 -0.00000 -0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 -0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 -0.00000 -0.00000 -0.00000 2.50460 R14 2.56179 0.00000 -0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 -0.00000 0.00000 0.00000 2.94470 R17 2.92152 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 -0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06106 0.00000 -0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 -0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 -0.00000 0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 -0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 0.00000 2.04784 R38 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 -0.00000 0.00000 0.00000 2.61421 R44 2.05130 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 -0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 -0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86442 -0.00000 0.00000 -0.00000 -0.00000 1.86442 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 -0.00000 0.00000 0.00000 1.91215 A5 2.26728 0.00000 -0.00000 0.00000 0.00000 2.26728 A6 1.95068 -0.00000 -0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 -0.00000 -0.00000 -0.00000 -0.00000 1.78025 A8 1.78546 -0.00000 -0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 -0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00001 -0.00000 1.93295 A12 1.92262 0.00000 -0.00000 0.00000 0.00000 1.92262 A13 1.91538 0.00000 -0.00000 0.00000 0.00000 1.91538 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93832 -0.00000 0.00000 0.00000 0.00000 1.93832 A16 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 0.00000 -0.00000 0.00000 0.00000 1.84965 A18 1.92989 -0.00000 -0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 0.00000 0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00001 -0.00001 1.93247 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 -0.00000 0.00000 0.00000 1.87575 A24 1.89806 0.00000 -0.00000 -0.00000 -0.00000 1.89805 A25 1.95714 0.00000 -0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 -0.00000 -0.00000 -0.00000 1.89962 A27 2.14029 0.00000 -0.00000 0.00000 0.00000 2.14029 A28 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A29 2.02970 -0.00000 -0.00000 -0.00000 -0.00000 2.02970 A30 1.92660 0.00000 -0.00000 0.00000 0.00000 1.92660 A31 1.93249 0.00000 -0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 0.00000 -0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 -0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05735 0.00000 -0.00000 0.00000 0.00000 2.05735 A44 2.09227 -0.00000 -0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 -0.00000 0.00000 0.00000 0.00000 2.08206 A47 2.19992 0.00000 -0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 -0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11279 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 A52 2.12209 -0.00000 -0.00000 -0.00000 -0.00000 2.12209 A53 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 -0.00000 -0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 -0.00000 0.00000 0.00000 2.21552 A57 1.92796 0.00000 -0.00000 0.00000 0.00000 1.92796 A58 2.10409 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25106 A60 2.06809 0.00000 -0.00000 0.00000 0.00000 2.06809 A61 2.08396 -0.00000 0.00000 0.00000 0.00000 2.08396 A62 2.13113 -0.00000 -0.00000 -0.00000 -0.00000 2.13113 A63 2.12122 0.00000 -0.00000 0.00000 0.00000 2.12122 A64 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01543 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11547 -0.00000 -0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 -0.00000 0.00000 0.00000 2.11128 A73 2.07348 -0.00000 -0.00000 -0.00000 -0.00000 2.07348 A74 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A75 2.09259 -0.00000 -0.00000 -0.00000 -0.00000 2.09259 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09268 -0.00000 -0.00000 -0.00000 -0.00000 2.09267 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 -0.00000 -0.00000 -0.00000 2.09708 A83 2.09770 -0.00000 -0.00000 -0.00000 -0.00000 2.09770 A84 3.14219 -0.00000 -0.00000 -0.00000 -0.00000 3.14218 A85 3.14216 0.00000 -0.00000 0.00002 0.00001 3.14217 D1 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12958 0.00000 0.00000 0.00001 0.00001 -3.12958 D3 -0.00649 0.00000 -0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13635 -0.00000 -0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87974 -0.00000 -0.00000 -0.00002 -0.00002 -2.87976 D6 -0.80467 0.00000 -0.00000 -0.00002 -0.00002 -0.80468 D7 1.31823 -0.00000 -0.00000 -0.00002 -0.00002 1.31821 D8 3.00420 0.00000 0.00000 0.00001 0.00002 3.00422 D9 0.01589 -0.00000 0.00000 -0.00001 -0.00001 0.01589 D10 -1.03735 0.00000 0.00000 0.00004 0.00004 -1.03732 D11 1.04822 -0.00000 0.00000 0.00003 0.00003 1.04825 D12 3.10288 0.00000 0.00000 0.00003 0.00003 3.10291 D13 1.91557 0.00000 0.00000 0.00006 0.00006 1.91563 D14 -2.28205 0.00000 0.00000 0.00005 0.00006 -2.28199 D15 -0.22738 0.00000 0.00000 0.00006 0.00006 -0.22732 D16 -0.02266 0.00000 -0.00000 0.00000 0.00000 -0.02266 D17 3.12908 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -2.99069 -0.00000 -0.00000 -0.00002 -0.00002 -2.99072 D19 0.16105 -0.00000 -0.00000 -0.00002 -0.00002 0.16103 D20 -0.00707 -0.00000 -0.00000 0.00000 -0.00000 -0.00707 D21 3.13032 -0.00000 -0.00000 -0.00001 -0.00001 3.13032 D22 0.00192 0.00000 -0.00000 -0.00000 -0.00000 0.00192 D23 3.13948 0.00000 0.00000 0.00000 0.00001 3.13948 D24 -0.00462 0.00000 0.00000 0.00001 0.00001 -0.00461 D25 3.12838 0.00000 -0.00000 0.00000 0.00000 3.12838 D26 0.01825 0.00000 0.00000 0.00000 0.00001 0.01825 D27 -3.13406 0.00000 -0.00000 0.00000 0.00000 -3.13406 D28 -0.00830 -0.00000 -0.00000 -0.00001 -0.00001 -0.00831 D29 -3.14110 0.00000 -0.00000 -0.00000 -0.00000 -3.14110 D30 -0.95090 0.00000 -0.00000 -0.00001 -0.00001 -0.95091 D31 1.21866 -0.00000 -0.00000 -0.00001 -0.00001 1.21865 D32 -3.01913 0.00000 -0.00000 -0.00001 -0.00001 -3.01914 D33 -3.01031 0.00000 -0.00000 -0.00001 -0.00001 -3.01032 D34 -0.84075 -0.00000 -0.00000 -0.00001 -0.00001 -0.84076 D35 1.20464 0.00000 -0.00000 -0.00001 -0.00001 1.20463 D36 1.14563 -0.00000 -0.00000 -0.00001 -0.00001 1.14562 D37 -2.96799 -0.00000 -0.00000 -0.00001 -0.00001 -2.96800 D38 -0.92260 -0.00000 -0.00000 -0.00001 -0.00001 -0.92261 D39 1.28116 -0.00000 0.00000 0.00000 0.00000 1.28116 D40 -0.80547 -0.00000 -0.00000 0.00000 0.00000 -0.80546 D41 -2.90710 -0.00000 0.00000 0.00000 0.00000 -2.90709 D42 -2.96372 -0.00000 -0.00000 0.00001 0.00001 -2.96371 D43 1.23284 0.00000 -0.00000 0.00001 0.00001 1.23285 D44 -0.86879 -0.00000 0.00000 0.00001 0.00001 -0.86878 D45 -0.84436 0.00000 -0.00000 0.00001 0.00001 -0.84436 D46 -2.93099 0.00000 -0.00000 0.00001 0.00001 -2.93098 D47 1.25056 0.00000 -0.00000 0.00001 0.00001 1.25057 D48 -3.05520 0.00000 -0.00000 0.00001 0.00001 -3.05519 D49 0.07526 0.00000 -0.00000 0.00002 0.00002 0.07528 D50 1.17358 0.00000 -0.00000 0.00001 0.00001 1.17359 D51 -1.97915 0.00000 0.00000 0.00002 0.00002 -1.97913 D52 -0.95006 -0.00000 -0.00000 0.00001 0.00001 -0.95005 D53 2.18040 -0.00000 0.00000 0.00002 0.00002 2.18042 D54 1.11699 0.00000 0.00000 0.00002 0.00002 1.11701 D55 -0.98173 0.00000 0.00000 0.00002 0.00002 -0.98171 D56 -3.07464 0.00000 0.00000 0.00002 0.00002 -3.07462 D57 -1.06837 -0.00000 0.00000 0.00002 0.00002 -1.06835 D58 3.11609 -0.00000 0.00000 0.00002 0.00002 3.11611 D59 1.02318 -0.00000 0.00000 0.00002 0.00002 1.02320 D60 -3.13244 0.00000 0.00000 0.00002 0.00002 -3.13242 D61 1.05202 0.00000 0.00000 0.00002 0.00002 1.05205 D62 -1.04089 0.00000 0.00000 0.00002 0.00002 -1.04086 D63 1.78017 0.00000 0.00000 0.00001 0.00001 1.78018 D64 -1.35695 0.00000 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0.00000 0.00000 -3.14035 D83 3.13657 -0.00000 -0.00000 -0.00000 -0.00000 3.13657 D84 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D85 0.00413 -0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13273 0.00000 0.00000 0.00000 0.00000 3.13273 D87 -3.13310 -0.00000 0.00000 -0.00001 -0.00000 -3.13311 D88 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D89 3.13428 -0.00000 0.00000 -0.00000 0.00000 3.13428 D90 -0.00771 -0.00000 0.00000 -0.00000 0.00000 -0.00771 D91 -0.01185 -0.00000 0.00000 0.00000 0.00001 -0.01184 D92 3.12934 -0.00000 0.00000 0.00001 0.00001 3.12935 D93 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00040 D99 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D100 3.14102 0.00000 -0.00000 0.00000 -0.00000 3.14102 D101 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D102 -0.00259 -0.00000 0.00000 -0.00000 0.00000 -0.00259 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D105 -3.13931 0.00000 -0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 -0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 -0.00000 0.00000 0.00000 0.00189 D108 -3.13975 0.00000 -0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D112 0.00080 0.00000 -0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D120 0.00098 -0.00000 -0.00000 -0.00000 -0.00000 0.00098 D121 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.817474D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761999 -1.455851 2.590389 2 9 0 -3.561579 -1.046992 1.719165 3 9 0 -6.947913 -0.992614 -1.521528 4 8 0 -0.807792 0.398254 -1.194803 5 7 0 -2.256879 1.996804 0.866979 6 7 0 1.600822 -1.023284 0.196125 7 7 0 -2.030703 2.790734 -0.215222 8 7 0 -3.938466 3.410045 0.846238 9 7 0 8.794348 0.587210 -1.735667 10 6 0 -1.523857 -0.145773 -0.105896 11 6 0 -0.842211 -1.500963 0.250515 12 6 0 -1.428140 0.829463 1.089874 13 6 0 -2.985922 -0.386768 -0.484948 14 6 0 -0.760039 -2.410744 -0.970452 15 6 0 0.517387 -1.309080 0.858019 16 6 0 -3.939316 -0.824095 0.434973 17 6 0 -3.439366 -0.163179 -1.786853 18 6 0 2.690243 -0.895004 1.030105 19 6 0 -5.271872 -1.034905 0.121622 20 6 0 -4.766054 -0.362053 -2.155132 21 6 0 -3.400135 2.371681 1.469637 22 6 0 2.418222 -1.093224 2.365030 23 6 0 -5.660550 -0.795958 -1.188563 24 6 0 3.998478 -0.576517 0.455624 25 6 0 -3.068549 3.618036 -0.172464 26 6 0 5.138357 -0.426472 1.262507 27 6 0 4.131995 -0.414891 -0.932705 28 6 0 6.369696 -0.127725 0.707258 29 6 0 5.358980 -0.116147 -1.500443 30 6 0 6.491041 0.029933 -0.683499 31 6 0 7.755551 0.336144 -1.260718 32 1 0 -1.480862 -1.969950 1.007539 33 1 0 -0.388228 1.150072 1.199708 34 1 0 -1.755164 0.369012 2.022926 35 1 0 -0.120128 -1.965575 -1.733730 36 1 0 -1.752161 -2.572904 -1.399414 37 1 0 -0.343116 -3.381772 -0.694599 38 1 0 -1.067707 1.334387 -1.263613 39 1 0 -2.718072 0.171483 -2.524716 40 1 0 -5.975999 -1.370149 0.872735 41 1 0 -5.106169 -0.186310 -3.168927 42 1 0 -3.783785 1.870390 2.347651 43 1 0 3.092416 -1.056766 3.208867 44 1 0 -3.189234 4.403554 -0.905258 45 1 0 5.064237 -0.543807 2.339097 46 1 0 3.253759 -0.528277 -1.558773 47 1 0 7.242998 -0.014442 1.340670 48 1 0 5.451039 0.005808 -2.574554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429393 0.000000 3 F 8.750153 4.687462 0.000000 4 O 4.497735 4.261841 6.304152 0.000000 5 N 4.899448 3.419526 6.053708 2.984318 0.000000 6 N 2.573565 5.382435 8.719641 3.123600 4.944981 7 N 5.805525 4.562190 6.340276 2.859905 1.361116 8 N 6.986657 4.557326 5.834937 4.799776 2.196683 9 N 9.349197 12.933500 15.822783 9.619217 11.440731 10 C 3.769800 2.880166 5.669351 1.412244 2.464638 11 C 2.837347 3.123777 6.377942 2.386870 3.823046 12 C 3.502986 2.910095 6.372383 2.406350 1.448854 13 C 4.964629 2.371791 4.139917 2.421653 2.835600 14 C 3.988485 4.116126 6.372171 2.818347 5.004314 15 C 1.755700 4.177108 7.841753 2.980800 4.315727 16 C 5.210307 1.357025 3.592763 3.735873 3.312808 17 C 6.203444 3.617765 3.615005 2.755161 3.620308 18 C 2.543061 6.291517 9.970677 4.342693 5.732642 19 C 6.532963 2.340383 2.347518 4.869797 4.340162 20 C 7.367207 4.114618 2.357873 4.143445 4.581847 21 C 5.764499 3.431567 5.731690 4.208788 1.345647 22 C 1.710368 6.014756 10.141002 5.030316 5.800775 23 C 7.480981 3.594938 1.344188 4.997544 4.858987 24 C 3.975581 7.679345 11.131295 5.174391 6.776480 25 C 6.931867 5.058046 6.174749 4.064874 2.089891 26 C 4.687792 8.733983 12.415686 6.486542 7.792189 27 C 4.985244 8.162294 11.110572 5.013122 7.062070 28 C 6.062703 10.024931 13.530492 7.443845 8.885771 29 C 6.297773 9.529361 12.338081 6.195733 8.250488 30 C 6.763713 10.391714 13.503827 7.325985 9.099376 31 C 8.182422 11.784320 14.765685 8.563822 10.369842 32 H 2.792873 2.384879 6.102459 3.303289 4.044390 33 H 3.169834 3.894494 7.417930 2.544592 2.078345 34 H 3.160419 2.315270 6.432870 3.354422 2.058553 35 H 4.442519 4.960833 6.900023 2.520121 5.199023 36 H 4.846373 3.915091 5.432133 3.124336 5.125769 37 H 3.965047 4.651447 7.072144 3.841188 5.918623 38 H 5.097703 4.559312 6.329161 0.973979 2.528309 39 H 6.397140 4.495187 4.500340 2.338645 3.879186 40 H 6.954013 2.578817 2.611445 5.840575 5.016798 41 H 8.319667 5.198075 2.599244 4.766018 5.401202 42 H 5.637992 2.992571 5.760124 4.855172 2.130684 43 H 2.443896 6.818721 11.099052 6.059787 6.589665 44 H 7.884441 6.060915 6.605004 4.668782 3.130903 45 H 4.405022 8.662691 12.625276 6.917850 7.888002 46 H 4.927962 7.580421 10.212301 4.181762 6.528969 47 H 6.755945 10.860400 14.509684 8.450690 9.721993 48 H 7.127425 10.038511 12.483578 6.421113 8.672958 6 7 8 9 10 6 N 0.000000 7 N 5.282416 0.000000 8 N 7.124660 2.269317 0.000000 9 N 7.620520 11.151189 13.295081 0.000000 10 C 3.259580 2.981933 4.402356 10.471808 0.000000 11 C 2.489889 4.477509 5.836067 10.058263 1.558270 12 C 3.661430 2.431655 3.608393 10.608564 1.545998 13 C 4.680517 3.328922 4.134633 11.886450 1.529508 14 C 2.976510 5.407434 6.876362 10.042888 2.541843 15 C 1.301390 4.945006 6.490370 8.878694 2.539506 16 C 5.548861 4.139148 4.254067 12.994217 2.566535 17 C 5.484112 3.630422 4.466565 12.256813 2.548548 18 C 1.377976 6.117421 7.906139 6.863421 4.428372 19 C 6.873108 5.025352 4.696874 14.280733 3.858749 20 C 6.819293 4.602767 4.890997 13.600057 3.841613 21 C 6.177152 2.211266 1.325378 12.734353 3.512877 22 C 2.318875 6.444824 7.936853 7.764957 4.747959 23 C 7.395713 5.194954 4.979604 14.531227 4.325176 24 C 2.452691 6.938259 8.890463 5.399665 5.567497 25 C 6.593993 1.327924 1.355644 12.343332 4.069001 26 C 3.742660 7.995593 9.863105 4.835584 6.807085 27 C 2.837469 6.983528 9.106432 4.835959 5.722298 28 C 4.879082 8.940642 10.899236 3.515388 7.935346 29 C 4.221965 8.044201 10.216822 3.514513 7.022754 30 C 5.079098 8.970029 11.069772 2.592844 8.037604 31 C 6.469244 10.143414 12.273474 1.169492 9.363400 32 H 3.324357 4.945865 5.916940 10.938199 2.137570 33 H 3.112391 2.718736 4.223341 9.656757 2.161821 34 H 4.066735 3.309073 3.924192 11.201198 2.202360 35 H 2.752076 5.345900 7.080483 9.272789 2.816377 36 H 4.023625 5.499865 6.754152 11.014910 2.759760 37 H 3.183512 6.416977 7.837698 10.016481 3.494626 38 H 3.848440 2.036526 4.123238 9.901577 1.933716 39 H 5.242451 3.559033 4.831250 11.546915 2.716154 40 H 7.614876 5.836262 5.196393 15.126076 4.719998 41 H 7.550354 5.200544 5.515329 13.995605 4.713467 42 H 6.480464 3.238618 2.156086 13.286439 3.897702 43 H 3.361932 7.264571 8.658390 7.724190 5.755652 44 H 7.321766 2.102268 2.148522 12.603980 4.910075 45 H 4.100911 8.245113 9.945362 5.638851 7.038423 46 H 2.461077 6.383299 8.545324 5.654532 5.008271 47 H 5.844817 9.812815 11.704559 3.497503 8.886368 48 H 4.853850 8.324586 10.557152 3.495637 7.400434 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525436 2.527047 0.000000 14 C 1.524865 3.897466 3.047416 0.000000 15 C 1.501462 2.900378 3.863598 2.487727 0.000000 16 C 3.175568 3.077199 1.395160 3.821057 4.502930 17 C 3.561705 3.647729 1.396625 3.591219 4.895338 18 C 3.667858 4.465248 5.896825 4.266632 2.218643 19 C 4.455975 4.380372 2.452260 4.841714 5.842343 20 C 4.741392 4.805356 2.441106 4.652823 6.155541 21 C 4.798605 2.532079 3.406027 5.982954 5.410089 22 C 3.907409 4.485225 6.150302 4.791935 2.435333 23 C 5.077831 5.074107 2.795738 5.164312 6.528300 24 C 4.932438 5.641563 7.050001 5.295428 3.580023 25 C 5.598182 3.472835 4.017827 6.504783 6.180397 26 C 6.160020 6.687753 8.310179 6.611695 4.721860 27 C 5.227072 6.046018 7.132041 5.283639 4.131786 28 C 7.355678 7.865675 9.434832 7.672028 5.972257 29 C 6.590777 7.325907 8.410817 6.556558 5.516017 30 C 7.549345 8.154601 9.488197 7.656200 6.312984 31 C 8.920779 9.492566 10.793686 8.952369 7.719250 32 H 1.095860 2.801119 2.645597 2.150892 2.110001 33 H 2.852202 1.093742 3.456582 4.186556 2.642786 34 H 2.733447 1.090663 2.894029 4.204477 3.055730 35 H 2.162058 4.182806 3.502122 1.090987 2.748559 36 H 2.167794 4.228196 2.671629 1.092982 3.441526 37 H 2.163280 4.700651 3.999803 1.092161 2.728945 38 H 3.222210 2.433878 2.692256 3.769165 3.741892 39 H 3.744039 3.893856 2.131675 3.594096 4.909496 40 H 5.173011 5.056527 3.427959 5.629069 6.493690 41 H 5.621587 5.718136 3.426278 5.354461 7.007232 42 H 4.941341 2.866112 3.708769 6.203302 5.552307 43 H 4.942717 5.336986 7.144183 5.843062 3.495844 44 H 6.458145 4.456022 4.813022 7.234632 7.034371 45 H 6.337543 6.752583 8.532581 6.954190 4.842838 46 H 4.582206 5.547879 6.332988 4.472178 3.733399 47 H 8.292695 8.715716 10.397226 8.667880 6.866067 48 H 7.060905 7.837700 8.700740 6.854951 6.152431 16 17 18 19 20 16 C 0.000000 17 C 2.371344 0.000000 18 C 6.656596 6.785494 0.000000 19 C 1.385040 2.785725 8.014998 0.000000 20 C 2.757830 1.391144 8.125647 2.427384 0.000000 21 C 3.402092 4.126958 6.925109 4.114046 4.741096 22 C 6.649499 7.239782 1.376703 8.010856 8.519407 23 C 2.366286 2.385796 8.641068 1.387354 1.386598 24 C 7.941681 7.779529 1.463878 9.287684 9.147626 25 C 4.567247 4.128117 7.414674 5.156645 4.759581 26 C 9.123983 9.107428 2.503356 10.490218 10.477679 27 C 8.196588 7.623544 2.482293 9.483076 8.981781 28 C 10.336092 10.121242 3.772442 11.691538 11.500136 29 C 9.523935 8.803132 3.759314 10.793064 10.149158 30 C 10.524860 9.993381 4.270598 11.838421 11.359645 31 C 11.873981 11.218391 5.693938 13.172106 12.572909 32 H 2.772149 3.861189 4.307452 4.003862 4.835319 33 H 4.134293 4.466948 3.699742 5.457690 5.718989 34 H 2.952223 4.199307 4.727058 4.237119 5.201547 35 H 4.537890 3.777405 4.084495 5.554182 4.932899 36 H 3.347680 2.967077 5.334123 4.131266 3.813466 37 H 4.555250 4.597730 4.284844 5.519659 5.551058 38 H 3.973711 2.853288 4.934928 5.020700 4.165392 39 H 3.352964 1.084760 6.559270 3.870448 2.148367 40 H 2.153576 3.868422 8.680685 1.082753 3.412947 41 H 3.841408 2.165386 8.883590 3.402248 1.083672 42 H 3.307986 4.620406 7.162149 3.950993 5.120909 43 H 7.562664 8.271632 2.221466 8.915878 9.539951 44 H 5.448592 4.657771 8.147920 5.913434 5.172964 45 H 9.206966 9.459366 2.733614 10.582699 10.810446 46 H 7.470131 6.706955 2.674758 8.704412 8.043673 47 H 11.248109 11.131775 4.647516 12.615442 12.512345 48 H 9.895694 8.926832 4.628933 11.105552 10.232313 21 22 23 24 25 21 C 0.000000 22 C 6.830854 0.000000 23 C 4.712689 8.830795 0.000000 24 C 8.028672 2.531803 9.800425 0.000000 25 C 2.088025 7.664170 5.218647 8.242066 0.000000 26 C 8.987681 3.009859 11.079741 1.404599 9.261236 27 C 8.382673 3.777858 9.803296 1.404068 8.287961 28 C 10.113252 4.392556 12.197029 2.426399 10.192404 29 C 9.577722 4.954252 11.044884 2.426747 9.312943 30 C 10.390146 5.209881 12.190092 2.806822 10.223571 31 C 11.663944 6.608799 13.463975 4.230174 11.362933 32 H 4.769371 4.220697 4.865276 5.680619 5.927794 33 H 3.261407 3.777104 6.106411 4.772626 3.893305 34 H 2.650046 4.435348 5.188724 6.037786 4.135321 35 H 6.311244 4.899393 5.688716 4.866793 6.504418 36 H 5.949471 5.809697 4.298547 6.363692 6.447172 37 H 6.865239 4.714209 5.933426 5.295461 7.529803 38 H 3.739901 5.586773 5.063419 5.680982 3.226304 39 H 4.610958 7.203513 3.373340 7.386066 4.187440 40 H 4.581774 8.530332 2.162904 10.014690 5.867512 41 H 5.565083 9.384223 2.144960 9.807356 5.253926 42 H 1.081382 6.873732 4.810038 8.374410 3.149097 43 H 7.545356 1.080707 9.798971 2.938016 8.440656 44 H 3.132589 8.506051 5.763904 8.849650 1.081013 45 H 8.994533 2.702578 11.292875 2.164344 9.474760 46 H 7.864817 4.051360 8.926008 2.148192 7.686700 47 H 10.908093 5.048915 13.172294 3.409713 11.036869 48 H 10.014795 5.899606 11.226363 3.410428 9.560419 26 27 28 29 30 26 C 0.000000 27 C 2.414923 0.000000 28 C 1.383383 2.789131 0.000000 29 C 2.789062 1.384582 2.428091 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714559 3.715078 2.451264 2.450630 1.423353 32 H 6.801573 6.138967 8.069401 7.517313 8.391089 33 H 5.747397 5.237242 6.895275 6.474915 7.219800 34 H 6.980806 6.633920 8.245670 7.953650 8.685597 35 H 6.244833 4.596391 7.173140 5.787524 6.985170 36 H 7.692348 6.284753 8.739652 7.524239 8.673965 37 H 6.527680 5.374541 7.590512 6.620240 7.638426 38 H 6.927996 5.496031 7.831798 6.592604 7.692385 39 H 8.742086 7.057035 9.650011 8.146817 9.392437 40 H 11.161153 10.312307 12.409157 11.648444 12.641565 41 H 11.164479 9.507713 12.112957 10.597552 11.862521 42 H 9.276730 8.868078 10.477430 10.116536 10.869553 43 H 2.893348 4.318026 4.226314 5.310336 5.280348 44 H 9.867984 8.764619 10.700740 9.687822 10.624756 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394362 1.084489 3.873552 2.145975 3.399661 47 H 2.146018 3.873878 1.084758 3.410541 2.159784 48 H 3.873974 2.147681 3.410580 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786439 0.000000 33 H 8.546187 3.311392 0.000000 34 H 10.061664 2.564565 1.776585 0.000000 35 H 8.218757 3.060420 4.287680 4.715517 0.000000 36 H 9.943760 2.496113 4.740918 4.513014 1.773173 37 H 8.929266 2.486963 4.912031 4.842231 1.770630 38 H 8.879548 4.030815 2.561955 3.493692 3.465352 39 H 10.550904 4.311988 4.500794 4.652661 3.455718 40 H 14.000661 4.536980 6.138535 4.707767 6.437345 41 H 13.012996 5.810946 6.567333 6.204270 5.485087 42 H 12.187309 4.674137 3.656014 2.544580 6.692882 43 H 6.607739 5.156997 4.584947 5.190215 5.964532 44 H 11.681545 6.870144 4.781387 5.187326 7.118397 45 H 4.579973 6.829733 5.822097 6.887483 6.744404 46 H 4.593712 5.575035 4.867253 6.222781 3.671451 47 H 2.674480 8.946548 7.720853 9.032133 8.214285 48 H 2.673212 8.048992 7.046378 8.555589 5.969191 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969111 4.805306 0.000000 39 H 3.119447 4.649233 2.380427 0.000000 40 H 4.944704 6.183246 5.997485 4.953119 0.000000 41 H 4.480668 6.246596 4.717194 2.499206 4.300362 42 H 6.157179 6.977012 4.550342 5.268964 4.181180 43 H 6.856008 5.696102 6.559520 8.254958 9.369732 44 H 7.140052 8.291928 3.748211 4.555772 6.653042 45 H 8.034735 6.818858 7.355805 9.205034 11.167805 46 H 5.409725 4.671910 4.715050 6.089785 9.581723 47 H 9.745084 8.545779 8.813026 10.686378 13.296570 48 H 7.740594 6.970091 6.780688 8.170943 12.014752 41 42 43 44 45 41 H 0.000000 42 H 6.034182 0.000000 43 H 10.423567 7.522771 0.000000 44 H 5.464951 4.165553 9.284409 0.000000 45 H 11.571659 9.171473 2.215334 10.154900 0.000000 46 H 8.520443 8.398856 4.799554 8.140160 4.297844 47 H 13.147925 11.231943 4.669467 11.549647 2.454401 48 H 10.575672 10.629522 6.335624 9.837735 4.959402 46 47 48 46 H 0.000000 47 H 4.958308 0.000000 48 H 2.478931 4.305869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935774 0.0605596 0.0594168 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8945871228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 -0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2964. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2964. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1460 486. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 -0.000003829 -0.000001922 2 9 -0.000000177 -0.000002951 -0.000001902 3 9 -0.000000341 0.000001841 -0.000002741 4 8 0.000000537 0.000001358 0.000000966 5 7 -0.000001648 -0.000001996 0.000002452 6 7 0.000000063 -0.000000088 -0.000001192 7 7 -0.000001151 0.000000392 0.000005569 8 7 -0.000000780 -0.000001860 0.000004211 9 7 0.000000062 0.000003577 0.000002677 10 6 -0.000000356 0.000000440 -0.000000718 11 6 0.000000247 -0.000000640 -0.000002558 12 6 0.000000608 -0.000002357 0.000001150 13 6 0.000000284 0.000000218 -0.000000059 14 6 0.000000264 0.000001841 -0.000003367 15 6 -0.000000466 -0.000001318 -0.000002239 16 6 0.000000632 -0.000000767 -0.000002374 17 6 0.000000324 0.000002498 -0.000000656 18 6 0.000000590 -0.000001052 -0.000000727 19 6 -0.000000903 -0.000000685 -0.000002920 20 6 0.000000449 0.000003151 -0.000001276 21 6 0.000001161 -0.000001954 0.000004623 22 6 -0.000000840 -0.000004034 -0.000001457 23 6 0.000000989 0.000001523 -0.000000812 24 6 -0.000000427 -0.000000571 -0.000000399 25 6 0.000000624 0.000000806 0.000004854 26 6 -0.000000466 -0.000001780 0.000000105 27 6 0.000000154 0.000001520 0.000001052 28 6 -0.000000076 -0.000000667 0.000000336 29 6 0.000000356 0.000002820 0.000000423 30 6 -0.000000080 0.000001657 0.000001937 31 6 0.000000698 0.000002020 0.000001133 32 1 -0.000000058 -0.000001755 -0.000003099 33 1 -0.000000126 -0.000001960 0.000002230 34 1 -0.000000445 -0.000003462 0.000000447 35 1 0.000000339 0.000002603 -0.000003069 36 1 0.000000296 0.000002020 -0.000004420 37 1 0.000000346 0.000000891 -0.000005340 38 1 -0.000000145 0.000001823 0.000002281 39 1 0.000000118 0.000003833 -0.000000084 40 1 0.000000092 -0.000001767 -0.000002831 41 1 0.000000502 0.000004744 -0.000000792 42 1 -0.000000532 -0.000004259 0.000002608 43 1 -0.000000522 -0.000005123 -0.000000969 44 1 -0.000000368 0.000001323 0.000006731 45 1 -0.000000297 -0.000003446 0.000000159 46 1 0.000000149 0.000002671 -0.000000327 47 1 -0.000000216 -0.000001705 0.000001195 48 1 0.000000410 0.000004456 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006731 RMS 0.000002068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001275 RMS 0.000000248 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.76D-10 DEPred=-1.82D-10 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.66D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00230 0.00375 0.00514 0.00572 Eigenvalues --- 0.00717 0.00992 0.01282 0.01466 0.01533 Eigenvalues --- 0.01674 0.01800 0.01884 0.02003 0.02029 Eigenvalues --- 0.02043 0.02108 0.02121 0.02129 0.02152 Eigenvalues --- 0.02171 0.02172 0.02192 0.02207 0.02213 Eigenvalues --- 0.02230 0.02238 0.02256 0.02260 0.02272 Eigenvalues --- 0.02360 0.02462 0.02481 0.02775 0.03159 Eigenvalues --- 0.03896 0.04936 0.04974 0.05144 0.05517 Eigenvalues --- 0.05628 0.05670 0.05876 0.06198 0.06797 Eigenvalues --- 0.07454 0.07650 0.08323 0.09274 0.12745 Eigenvalues --- 0.14799 0.15472 0.15657 0.15992 0.15999 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16008 Eigenvalues --- 0.16025 0.16041 0.16135 0.16282 0.17223 Eigenvalues --- 0.17660 0.19115 0.19723 0.21500 0.22021 Eigenvalues --- 0.22573 0.22925 0.23024 0.23389 0.23965 Eigenvalues --- 0.24155 0.24345 0.24535 0.24884 0.24976 Eigenvalues --- 0.25039 0.25198 0.25719 0.26179 0.27178 Eigenvalues --- 0.27708 0.28301 0.29157 0.29911 0.31126 Eigenvalues --- 0.32259 0.32647 0.33131 0.33690 0.34364 Eigenvalues --- 0.34409 0.34525 0.34607 0.34868 0.35252 Eigenvalues --- 0.35324 0.35380 0.35410 0.35530 0.35577 Eigenvalues --- 0.35632 0.35704 0.35882 0.35935 0.36308 Eigenvalues --- 0.36848 0.40925 0.41461 0.42026 0.42216 Eigenvalues --- 0.42644 0.43152 0.44572 0.45092 0.46003 Eigenvalues --- 0.46249 0.46683 0.46940 0.47069 0.47547 Eigenvalues --- 0.47867 0.48279 0.48510 0.50547 0.50707 Eigenvalues --- 0.52180 0.52930 0.54487 0.55842 0.60011 Eigenvalues --- 0.62744 0.65175 1.22414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.67808731D-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= 1.44775257D-03 Quartic linear search produced a step of 0.06064. Iteration 1 RMS(Cart)= 0.00004141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 -0.00000 -0.00000 -0.00000 3.31779 R2 3.23213 -0.00000 -0.00000 -0.00000 -0.00000 3.23213 R3 2.56441 0.00000 -0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 -0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 -0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 -0.00000 0.00000 0.00000 1.84055 R7 2.57214 -0.00000 -0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 0.00000 -0.00000 0.00000 0.00000 2.73794 R9 2.54290 -0.00000 0.00000 0.00000 0.00000 2.54291 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 -0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 -0.00000 0.00000 0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 -0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 -0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 -0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 -0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 -0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 -0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 -0.00000 0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 -0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 -0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 -0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 -0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 -0.00000 -0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 -0.00000 -0.00000 -0.00000 2.04282 R43 2.61421 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 -0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 -0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 -0.00000 0.00000 0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86442 -0.00000 -0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 -0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 -0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 0.00000 -0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 -0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93295 0.00000 -0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91538 -0.00000 0.00000 -0.00000 -0.00000 1.91538 A14 1.92865 0.00000 -0.00000 0.00000 0.00000 1.92865 A15 1.93832 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 0.00000 -0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 -0.00000 -0.00000 0.00000 0.00000 1.90625 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93247 0.00000 -0.00000 0.00001 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 -0.00000 -0.00000 -0.00000 -0.00000 1.89805 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 -0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 0.00000 -0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 -0.00000 -0.00000 -0.00000 2.02970 A30 1.92660 0.00000 0.00000 0.00000 0.00000 1.92660 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 -0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 -0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 -0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 -0.00000 -0.00000 -0.00000 2.18480 A39 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0.00000 0.00000 1.92796 A58 2.10408 -0.00000 -0.00000 -0.00000 -0.00000 2.10408 A59 2.25106 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08396 -0.00000 0.00000 0.00000 0.00000 2.08396 A62 2.13113 0.00000 -0.00000 -0.00000 -0.00000 2.13113 A63 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A64 2.09216 -0.00000 -0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 -0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 -0.00000 0.00000 0.00000 2.15225 A69 2.11162 0.00000 -0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 -0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07348 -0.00000 -0.00000 -0.00000 -0.00000 2.07348 A74 2.09842 -0.00000 -0.00000 -0.00000 -0.00000 2.09842 A75 2.09259 0.00000 -0.00000 -0.00000 -0.00000 2.09259 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0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 -0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-7.867001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761987 -1.455908 2.590374 2 9 0 -3.561580 -1.046964 1.719174 3 9 0 -6.947928 -0.992619 -1.521503 4 8 0 -0.807797 0.398216 -1.194832 5 7 0 -2.256838 1.996807 0.866958 6 7 0 1.600809 -1.023292 0.196119 7 7 0 -2.030676 2.790719 -0.215257 8 7 0 -3.938378 3.410105 0.846268 9 7 0 8.794325 0.587302 -1.735628 10 6 0 -1.523858 -0.145791 -0.105915 11 6 0 -0.842224 -1.500984 0.250502 12 6 0 -1.428117 0.829452 1.089848 13 6 0 -2.985929 -0.386777 -0.484952 14 6 0 -0.760052 -2.410771 -0.970461 15 6 0 0.517374 -1.309108 0.858009 16 6 0 -3.939321 -0.824083 0.434980 17 6 0 -3.439378 -0.163208 -1.786859 18 6 0 2.690229 -0.895022 1.030102 19 6 0 -5.271880 -1.034891 0.121639 20 6 0 -4.766069 -0.362080 -2.155129 21 6 0 -3.400053 2.371736 1.469663 22 6 0 2.418207 -1.093271 2.365023 23 6 0 -5.660564 -0.795963 -1.188548 24 6 0 3.998462 -0.576515 0.455629 25 6 0 -3.068493 3.618056 -0.172470 26 6 0 5.138337 -0.426466 1.262516 27 6 0 4.131980 -0.414872 -0.932698 28 6 0 6.369675 -0.127700 0.707273 29 6 0 5.358962 -0.116109 -1.500431 30 6 0 6.491020 0.029974 -0.683482 31 6 0 7.755529 0.336202 -1.260695 32 1 0 -1.480879 -1.969963 1.007526 33 1 0 -0.388198 1.150042 1.199673 34 1 0 -1.755139 0.369011 2.022905 35 1 0 -0.120118 -1.965622 -1.733730 36 1 0 -1.752170 -2.572909 -1.399440 37 1 0 -0.343158 -3.381808 -0.694596 38 1 0 -1.067713 1.334347 -1.263655 39 1 0 -2.718088 0.171437 -2.524732 40 1 0 -5.976006 -1.370118 0.872760 41 1 0 -5.106187 -0.186352 -3.168926 42 1 0 -3.783681 1.870469 2.347700 43 1 0 3.092399 -1.056830 3.208862 44 1 0 -3.189181 4.403566 -0.905272 45 1 0 5.064216 -0.543812 2.339105 46 1 0 3.253746 -0.528261 -1.558769 47 1 0 7.242973 -0.014414 1.340688 48 1 0 5.451023 0.005859 -2.574541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429385 0.000000 3 F 8.750141 4.687462 0.000000 4 O 4.497753 4.261841 6.304153 0.000000 5 N 4.899460 3.419527 6.053738 2.984324 0.000000 6 N 2.573565 5.382426 8.719637 3.123589 4.944943 7 N 5.805547 4.562181 6.340291 2.859908 1.361115 8 N 6.986661 4.557347 5.835042 4.799803 2.196684 9 N 9.349196 12.933479 15.822786 9.619198 11.440645 10 C 3.769810 2.880168 5.669352 1.412242 2.464644 11 C 2.837345 3.123784 6.377936 2.386866 3.823048 12 C 3.502999 2.910095 6.372395 2.406350 1.448854 13 C 4.964629 2.371791 4.139918 2.421652 2.835614 14 C 3.988473 4.116146 6.372175 2.818338 5.004320 15 C 1.755698 4.177103 7.841746 2.980803 4.315716 16 C 5.210300 1.357025 3.592763 3.735873 3.312820 17 C 6.203444 3.617765 3.615004 2.755161 3.620333 18 C 2.543061 6.291503 9.970671 4.342692 5.732605 19 C 6.532952 2.340382 2.347518 4.869798 4.340182 20 C 7.367202 4.114618 2.357874 4.143445 4.581877 21 C 5.764498 3.431597 5.731787 4.208813 1.345648 22 C 1.710367 6.014742 10.140991 5.030328 5.800761 23 C 7.480972 3.594938 1.344187 4.997545 4.859015 24 C 3.975581 7.679329 11.131291 5.174383 6.776426 25 C 6.931883 5.058049 6.174806 4.064892 2.089890 26 C 4.687792 8.733962 12.415679 6.486537 7.792132 27 C 4.985243 8.162280 11.110573 5.013104 7.062007 28 C 6.062703 10.024909 13.530487 7.443835 8.885704 29 C 6.297772 9.529345 12.338082 6.195711 8.250416 30 C 6.763712 10.391694 13.503825 7.325968 9.099303 31 C 8.182421 11.784299 14.765684 8.563803 10.369763 32 H 2.792867 2.384886 6.102443 3.303285 4.044396 33 H 3.169851 3.894492 7.417942 2.544594 2.078347 34 H 3.160423 2.315267 6.432878 3.354421 2.058552 35 H 4.442498 4.960860 6.900056 2.520127 5.199037 36 H 4.846369 3.915127 5.432137 3.124306 5.125774 37 H 3.965030 4.651454 7.072128 3.841185 5.918625 38 H 5.097732 4.559307 6.329153 0.973979 2.528316 39 H 6.397147 4.495188 4.500338 2.338648 3.879213 40 H 6.954000 2.578818 2.611443 5.840576 5.016816 41 H 8.319662 5.198075 2.599246 4.766018 5.401234 42 H 5.637976 2.992623 5.760249 4.855199 2.130683 43 H 2.443893 6.818702 11.099038 6.059803 6.589655 44 H 7.884460 6.060913 6.605053 4.668797 3.130902 45 H 4.405023 8.662668 12.625265 6.917850 7.887952 46 H 4.927959 7.580411 10.212305 4.181739 6.528909 47 H 6.755946 10.860376 14.509676 8.450682 9.721926 48 H 7.127424 10.038497 12.483583 6.421088 8.672883 6 7 8 9 10 6 N 0.000000 7 N 5.282385 0.000000 8 N 7.124626 2.269317 0.000000 9 N 7.620521 11.151109 13.294967 0.000000 10 C 3.259566 2.981931 4.402381 10.471786 0.000000 11 C 2.489890 4.477507 5.836087 10.058266 1.558270 12 C 3.661393 2.431655 3.608396 10.608500 1.545999 13 C 4.680509 3.328923 4.134685 11.886438 1.529508 14 C 2.976520 5.407432 6.876399 10.042911 2.541844 15 C 1.301391 4.945002 6.490365 8.878696 2.539504 16 C 5.548854 4.139146 4.254117 12.994203 2.566537 17 C 5.484107 3.630436 4.466646 12.256810 2.548548 18 C 1.377976 6.117397 7.906095 6.863421 4.428364 19 C 6.873102 5.025355 4.696947 14.280724 3.858750 20 C 6.819289 4.602784 4.891097 13.600059 3.841614 21 C 6.177115 2.211266 1.325378 12.734244 3.512905 22 C 2.318875 6.444827 7.936825 7.764956 4.747960 23 C 7.395709 5.194966 4.979700 14.531227 4.325177 24 C 2.452691 6.938217 8.890398 5.399665 5.567483 25 C 6.593963 1.327923 1.355644 12.343233 4.069014 26 C 3.742661 7.995551 9.863027 4.835582 6.807071 27 C 2.837468 6.983471 9.106363 4.835961 5.722278 28 C 4.879082 8.940589 10.899144 3.515384 7.935329 29 C 4.221964 8.044134 10.216738 3.514516 7.022732 30 C 5.079097 8.969964 11.069678 2.592845 8.037583 31 C 6.469243 10.143343 12.273371 1.169492 9.363378 32 H 3.324360 4.945864 5.916962 10.938205 2.137569 33 H 3.112338 2.718747 4.223336 9.656677 2.161820 34 H 4.066699 3.309073 3.924190 11.201135 2.202359 35 H 2.752070 5.345912 7.080532 9.272795 2.816390 36 H 4.023629 5.499852 6.754197 11.014923 2.759753 37 H 3.183548 6.416976 7.837727 10.016546 3.494625 38 H 3.848429 2.036531 4.123259 9.901547 1.933711 39 H 5.242449 3.559052 4.831327 11.546917 2.716155 40 H 7.614871 5.836264 5.196457 15.126066 4.720001 41 H 7.550350 5.200565 5.515438 13.995611 4.713466 42 H 6.480424 3.238617 2.156087 13.286322 3.897735 43 H 3.361933 7.264581 8.658360 7.724191 5.755655 44 H 7.321738 2.102267 2.148523 12.603880 4.910084 45 H 4.100912 8.245081 9.945286 5.638846 7.038413 46 H 2.461075 6.383242 8.545267 5.654536 5.008250 47 H 5.844818 9.812763 11.704461 3.497496 8.886351 48 H 4.853850 8.324511 10.557068 3.495643 7.400410 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525434 2.527051 0.000000 14 C 1.524865 3.897464 3.047424 0.000000 15 C 1.501462 2.900366 3.863595 2.487726 0.000000 16 C 3.175570 3.077203 1.395159 3.821073 4.502926 17 C 3.561698 3.647738 1.396625 3.591216 4.895335 18 C 3.667858 4.465215 5.896818 4.266637 2.218643 19 C 4.455974 4.380379 2.452260 4.841727 5.842337 20 C 4.741384 4.805367 2.441106 4.652821 6.155537 21 C 4.798626 2.532081 3.406085 5.982991 5.410080 22 C 3.907408 4.485214 6.150299 4.791930 2.435332 23 C 5.077826 5.074118 2.795739 5.164318 6.528295 24 C 4.932439 5.641518 7.049993 5.295440 3.580024 25 C 5.598192 3.472837 4.017854 6.504802 6.180394 26 C 6.160021 6.687709 8.310169 6.611705 4.721861 27 C 5.227073 6.045966 7.132032 5.283656 4.131786 28 C 7.355680 7.865624 9.434820 7.672041 5.972258 29 C 6.590778 7.325850 8.410806 6.556576 5.516018 30 C 7.549345 8.154544 9.488184 7.656216 6.312984 31 C 8.920780 9.492507 10.793673 8.952386 7.719250 32 H 1.095860 2.801122 2.645589 2.150892 2.110001 33 H 2.852193 1.093742 3.456585 4.186544 2.642766 34 H 2.733443 1.090663 2.894029 4.204477 3.055714 35 H 2.162059 4.182808 3.502152 1.090987 2.748548 36 H 2.167795 4.228194 2.671633 1.092982 3.441526 37 H 2.163279 4.700648 3.999800 1.092161 2.728953 38 H 3.222207 2.433883 2.692248 3.769155 3.741900 39 H 3.744033 3.893867 2.131677 3.594087 4.909498 40 H 5.173012 5.056534 3.427960 5.629085 6.493684 41 H 5.621577 5.718148 3.426278 5.354453 7.007226 42 H 4.941367 2.866112 3.708840 6.203350 5.552294 43 H 4.942715 5.336979 7.144180 5.843054 3.495842 44 H 6.458152 4.456023 4.813041 7.234646 7.034369 45 H 6.337544 6.752546 8.532572 6.954198 4.842839 46 H 4.582207 5.547828 6.332981 4.472195 3.733399 47 H 8.292696 8.715666 10.397213 8.667892 6.866068 48 H 7.060906 7.837641 8.700730 6.854971 6.152432 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656586 6.785492 0.000000 19 C 1.385040 2.785724 8.014989 0.000000 20 C 2.757829 1.391144 8.125645 2.427383 0.000000 21 C 3.402152 4.127036 6.925060 4.114124 4.741188 22 C 6.649489 7.239782 1.376703 8.010844 8.519404 23 C 2.366286 2.385796 8.641062 1.387354 1.386598 24 C 7.941670 7.779527 1.463878 9.287674 9.147625 25 C 4.567268 4.128168 7.414643 5.156679 4.759641 26 C 9.123968 9.107425 2.503356 10.490204 10.477676 27 C 8.196578 7.623542 2.482292 9.483070 8.981781 28 C 10.336077 10.121239 3.772443 11.691525 11.500133 29 C 9.523924 8.803128 3.759314 10.793057 10.149158 30 C 10.524846 9.993376 4.270597 11.838411 11.359644 31 C 11.873967 11.218387 5.693938 13.172096 12.572908 32 H 2.772145 3.861175 4.307453 4.003853 4.835302 33 H 4.134296 4.466957 3.699696 5.457696 5.719001 34 H 2.952225 4.199312 4.727022 4.237124 5.201554 35 H 4.537921 3.777434 4.084483 5.554215 4.932929 36 H 3.347704 2.967056 5.334125 4.131288 3.813452 37 H 4.555249 4.597718 4.284872 5.519652 5.551041 38 H 3.973703 2.853280 4.934930 5.020692 4.165384 39 H 3.352964 1.084760 6.559274 3.870448 2.148366 40 H 2.153576 3.868422 8.680674 1.082753 3.412946 41 H 3.841408 2.165386 8.883588 3.402248 1.083672 42 H 3.308071 4.620495 7.162089 3.951102 5.121019 43 H 7.562651 8.271633 2.221468 8.915862 9.539948 44 H 5.448605 4.657813 8.147893 5.913459 5.173016 45 H 9.206950 9.459363 2.733615 10.582683 10.810442 46 H 7.470125 6.706952 2.674756 8.704410 8.043675 47 H 11.248092 11.131771 4.647517 12.615427 12.512342 48 H 9.895685 8.926828 4.628933 11.105548 10.232315 21 22 23 24 25 21 C 0.000000 22 C 6.830820 0.000000 23 C 4.712782 8.830787 0.000000 24 C 8.028603 2.531803 9.800421 0.000000 25 C 2.088025 7.664160 5.218699 8.242013 0.000000 26 C 8.987599 3.009859 11.079733 1.404599 9.261177 27 C 8.382603 3.777857 9.803295 1.404068 8.287898 28 C 10.113160 4.392557 12.197022 2.426399 10.192332 29 C 9.577640 4.954253 11.044883 2.426748 9.312866 30 C 10.390053 5.209881 12.190088 2.806822 10.223490 31 C 11.663844 6.608799 13.463972 4.230174 11.362845 32 H 4.769397 4.220694 4.865262 5.680622 5.927804 33 H 3.261396 3.777089 6.106422 4.772566 3.893308 34 H 2.650043 4.435328 5.188732 6.037740 4.135319 35 H 6.311289 4.899374 5.688749 4.866786 6.504453 36 H 5.949520 5.809695 4.298552 6.363697 6.447187 37 H 6.865268 4.714214 5.933413 5.295503 7.529819 38 H 3.739922 5.586795 5.063412 5.680973 3.226319 39 H 4.611029 7.203521 3.373339 7.386069 4.187494 40 H 4.581845 8.530317 2.162902 10.014680 5.867540 41 H 5.565179 9.384221 2.144961 9.807357 5.253995 42 H 1.081382 6.873680 4.810156 8.374331 3.149097 43 H 7.545317 1.080707 9.798961 2.938018 8.440649 44 H 3.132589 8.506048 5.763947 8.849603 1.081013 45 H 8.994454 2.702580 11.292866 2.164344 9.474708 46 H 7.864759 4.051358 8.926010 2.148191 7.686643 47 H 10.907995 5.048917 13.172286 3.409713 11.036794 48 H 10.014715 5.899606 11.226365 3.410428 9.560338 26 27 28 29 30 26 C 0.000000 27 C 2.414923 0.000000 28 C 1.383383 2.789131 0.000000 29 C 2.789063 1.384582 2.428092 0.000000 30 C 2.413503 2.413517 1.404914 1.403674 0.000000 31 C 3.714559 3.715078 2.451263 2.450630 1.423353 32 H 6.801575 6.138971 8.069404 7.517317 8.391092 33 H 5.747339 5.237171 6.895210 6.474840 7.219727 34 H 6.980758 6.633870 8.245618 7.953596 8.685541 35 H 6.244825 4.596391 7.173134 5.787525 6.985167 36 H 7.692354 6.284759 8.739660 7.524246 8.673971 37 H 6.527719 5.374594 7.590559 6.620297 7.638479 38 H 6.927991 5.496008 7.831786 6.592575 7.692362 39 H 8.742090 7.057036 9.650014 8.146817 9.392437 40 H 11.161138 10.312301 12.409143 11.648437 12.641554 41 H 11.164479 9.507716 12.112958 10.597554 11.862522 42 H 9.276634 8.868003 10.477324 10.116449 10.869451 43 H 2.893351 4.318027 4.226318 5.310340 5.280351 44 H 9.867931 8.764559 10.700673 9.687747 10.624679 45 H 1.085499 3.404465 2.130786 3.874512 3.391317 46 H 3.394362 1.084489 3.873552 2.145974 3.399661 47 H 2.146018 3.873878 1.084757 3.410541 2.159784 48 H 3.873975 2.147682 3.410580 1.084925 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786442 0.000000 33 H 8.546112 3.311390 0.000000 34 H 10.061606 2.564569 1.776584 0.000000 35 H 8.218757 3.060421 4.287666 4.715518 0.000000 36 H 9.943768 2.496123 4.740905 4.513020 1.773173 37 H 8.929322 2.486954 4.912022 4.842226 1.770630 38 H 8.879521 4.030811 2.561971 3.493696 3.465357 39 H 10.550904 4.311975 4.500806 4.652667 3.455742 40 H 14.000650 4.536975 6.138541 4.707773 6.437378 41 H 13.012999 5.810927 6.567346 6.204277 5.485114 42 H 12.187200 4.674172 3.655994 2.544573 6.692934 43 H 6.607742 5.156992 4.584941 5.190197 5.964511 44 H 11.681458 6.870150 4.781393 5.187324 7.118430 45 H 4.579973 6.829735 5.822049 6.887440 6.744393 46 H 4.593712 5.575039 4.867182 6.222734 3.671455 47 H 2.674479 8.946551 7.720791 9.032080 8.214278 48 H 2.673212 8.048997 7.046300 8.555534 5.969197 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969077 4.805302 0.000000 39 H 3.119410 4.649220 2.380423 0.000000 40 H 4.944733 6.183242 5.997478 4.953118 0.000000 41 H 4.480643 6.246574 4.717187 2.499203 4.300362 42 H 6.157249 6.977047 4.550363 5.269042 4.181285 43 H 6.856005 5.696101 6.559548 8.254969 9.369712 44 H 7.140057 8.291941 3.748222 4.555820 6.653061 45 H 8.034742 6.818890 7.355808 9.205039 11.167786 46 H 5.409730 4.671964 4.715020 6.089784 9.581722 47 H 9.745091 8.545824 8.813017 10.686382 13.296553 48 H 7.740601 6.970152 6.780651 8.170941 12.014749 41 42 43 44 45 41 H 0.000000 42 H 6.034294 0.000000 43 H 10.423566 7.522710 0.000000 44 H 5.465015 4.165554 9.284410 0.000000 45 H 11.571658 9.171374 2.215339 10.154855 0.000000 46 H 8.520445 8.398797 4.799555 8.140104 4.297844 47 H 13.147925 11.231828 4.669472 11.549577 2.454401 48 H 10.575676 10.629440 6.335627 9.837653 4.959402 46 47 48 46 H 0.000000 47 H 4.958308 0.000000 48 H 2.478931 4.305869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935743 0.0605599 0.0594169 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8937365816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 3426 3153. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 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 -0.000000207 -0.000004179 -0.000001640 2 9 -0.000000099 -0.000003024 -0.000001875 3 9 -0.000000514 0.000001869 -0.000002774 4 8 0.000000342 0.000002573 0.000000247 5 7 -0.000001549 -0.000001604 0.000003851 6 7 -0.000000876 -0.000000636 -0.000000283 7 7 -0.000000940 -0.000000034 0.000004425 8 7 0.000000240 -0.000001436 0.000005230 9 7 -0.000000417 0.000002696 0.000002528 10 6 -0.000000808 -0.000000010 0.000000510 11 6 0.000000495 -0.000000848 -0.000002467 12 6 0.000000772 -0.000002289 0.000000936 13 6 0.000000235 0.000000589 -0.000000727 14 6 0.000000224 0.000001777 -0.000003457 15 6 0.000000552 -0.000000897 -0.000003256 16 6 0.000000710 -0.000000692 -0.000001924 17 6 0.000000416 0.000002674 -0.000000492 18 6 0.000000620 -0.000001006 -0.000000763 19 6 -0.000001189 -0.000000622 -0.000003155 20 6 0.000000230 0.000002984 -0.000001232 21 6 0.000000611 -0.000003176 0.000003151 22 6 -0.000000748 -0.000003898 -0.000001255 23 6 0.000001434 0.000001569 -0.000000905 24 6 -0.000000354 -0.000000563 -0.000000429 25 6 0.000000078 0.000000556 0.000004661 26 6 -0.000000183 -0.000001594 -0.000000189 27 6 0.000000055 0.000001576 0.000000506 28 6 -0.000000616 -0.000000904 0.000000365 29 6 0.000000362 0.000002648 0.000001272 30 6 0.000000027 0.000001092 0.000001246 31 6 0.000001204 0.000003641 0.000001662 32 1 -0.000000150 -0.000001925 -0.000002989 33 1 -0.000000259 -0.000001840 0.000002047 34 1 -0.000000528 -0.000003511 0.000000589 35 1 0.000000225 0.000002670 -0.000002922 36 1 0.000000266 0.000001999 -0.000004319 37 1 0.000000358 0.000000916 -0.000005378 38 1 0.000000203 0.000001929 0.000002061 39 1 0.000000313 0.000003815 0.000000041 40 1 0.000000250 -0.000001791 -0.000002694 41 1 0.000000416 0.000004743 -0.000000775 42 1 -0.000000757 -0.000004199 0.000002521 43 1 -0.000000207 -0.000005009 -0.000001011 44 1 -0.000000385 0.000001448 0.000006762 45 1 -0.000000356 -0.000003494 0.000000345 46 1 0.000000223 0.000002708 -0.000000238 47 1 -0.000000104 -0.000001722 0.000001266 48 1 0.000000383 0.000004430 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000002072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001111 RMS 0.000000237 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -5.28D-11 DEPred=-7.87D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 1.59D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00228 0.00347 0.00515 0.00552 Eigenvalues --- 0.00724 0.00984 0.01284 0.01467 0.01534 Eigenvalues --- 0.01660 0.01800 0.01898 0.02009 0.02031 Eigenvalues --- 0.02043 0.02112 0.02121 0.02130 0.02153 Eigenvalues --- 0.02171 0.02173 0.02192 0.02208 0.02212 Eigenvalues --- 0.02229 0.02239 0.02257 0.02262 0.02272 Eigenvalues --- 0.02358 0.02462 0.02500 0.02793 0.03275 Eigenvalues --- 0.03919 0.04941 0.05019 0.05219 0.05523 Eigenvalues --- 0.05629 0.05670 0.05885 0.06222 0.06805 Eigenvalues --- 0.07584 0.07728 0.08369 0.09270 0.12723 Eigenvalues --- 0.14539 0.15527 0.15895 0.15994 0.15999 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16015 Eigenvalues --- 0.16040 0.16085 0.16130 0.16278 0.17235 Eigenvalues --- 0.17577 0.19103 0.19852 0.21232 0.22046 Eigenvalues --- 0.22532 0.22953 0.23293 0.23369 0.23970 Eigenvalues --- 0.24187 0.24365 0.24530 0.24947 0.24989 Eigenvalues --- 0.25052 0.25229 0.25743 0.26186 0.27224 Eigenvalues --- 0.27721 0.28269 0.29425 0.29964 0.31279 Eigenvalues --- 0.32187 0.32670 0.33463 0.33515 0.34366 Eigenvalues --- 0.34434 0.34530 0.34602 0.34863 0.35296 Eigenvalues --- 0.35333 0.35381 0.35423 0.35535 0.35576 Eigenvalues --- 0.35644 0.35719 0.35887 0.35949 0.36303 Eigenvalues --- 0.36796 0.40809 0.41467 0.42000 0.42233 Eigenvalues --- 0.42871 0.43334 0.44750 0.45112 0.45989 Eigenvalues --- 0.46232 0.46664 0.46879 0.47064 0.47535 Eigenvalues --- 0.47890 0.48220 0.48633 0.50193 0.51150 Eigenvalues --- 0.52114 0.52921 0.54527 0.55750 0.59761 Eigenvalues --- 0.62365 0.66479 1.22852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.35100091D-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= 1.41976147D-03 Quartic linear search produced a step of -0.23004. Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23213 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 -0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 0.00000 2.57213 R8 2.73794 0.00000 -0.00000 0.00000 0.00000 2.73794 R9 2.54291 -0.00000 -0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 -0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 -0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 -0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 -0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 -0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 -0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 -0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 -0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 -0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 -0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 -0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 -0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 -0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.86441 A3 2.09120 -0.00000 -0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 -0.00000 -0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 -0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 0.00000 -0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 -0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 -0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.91538 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 -0.00000 0.00000 0.00000 1.92865 A15 1.93833 -0.00000 -0.00000 0.00000 -0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 0.00000 1.95790 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 -0.00000 -0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 -0.00000 -0.00000 -0.00000 1.93247 A22 1.89982 0.00000 -0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 0.00000 0.00000 -0.00000 0.00000 1.95715 A26 1.89961 -0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 -0.00000 -0.00000 -0.00000 -0.00000 2.14029 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92660 -0.00000 -0.00000 0.00000 0.00000 1.92661 A31 1.93249 0.00000 -0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 -0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 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D118 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 -0.00000 0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.652464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761990 -1.455907 2.590375 2 9 0 -3.561582 -1.046959 1.719171 3 9 0 -6.947921 -0.992629 -1.521517 4 8 0 -0.807794 0.398229 -1.194823 5 7 0 -2.256849 1.996806 0.866965 6 7 0 1.600811 -1.023286 0.196119 7 7 0 -2.030687 2.790721 -0.215248 8 7 0 -3.938388 3.410107 0.846277 9 7 0 8.794332 0.587270 -1.735640 10 6 0 -1.523858 -0.145785 -0.105910 11 6 0 -0.842222 -1.500978 0.250504 12 6 0 -1.428123 0.829454 1.089855 13 6 0 -2.985926 -0.386774 -0.484953 14 6 0 -0.760054 -2.410764 -0.970459 15 6 0 0.517377 -1.309101 0.858009 16 6 0 -3.939321 -0.824082 0.434976 17 6 0 -3.439372 -0.163209 -1.786862 18 6 0 2.690231 -0.895016 1.030102 19 6 0 -5.271878 -1.034894 0.121632 20 6 0 -4.766062 -0.362085 -2.155135 21 6 0 -3.400067 2.371731 1.469667 22 6 0 2.418210 -1.093269 2.365023 23 6 0 -5.660558 -0.795970 -1.188556 24 6 0 3.998464 -0.576513 0.455627 25 6 0 -3.068502 3.618060 -0.172460 26 6 0 5.138338 -0.426457 1.262514 27 6 0 4.131983 -0.414881 -0.932700 28 6 0 6.369677 -0.127695 0.707269 29 6 0 5.358967 -0.116123 -1.500434 30 6 0 6.491024 0.029967 -0.683486 31 6 0 7.755533 0.336192 -1.260701 32 1 0 -1.480876 -1.969958 1.007529 33 1 0 -0.388206 1.150049 1.199684 34 1 0 -1.755147 0.369009 2.022910 35 1 0 -0.120127 -1.965612 -1.733732 36 1 0 -1.752174 -2.572907 -1.399433 37 1 0 -0.343154 -3.381800 -0.694598 38 1 0 -1.067712 1.334360 -1.263643 39 1 0 -2.718081 0.171437 -2.524734 40 1 0 -5.976005 -1.370122 0.872752 41 1 0 -5.106177 -0.186359 -3.168933 42 1 0 -3.783700 1.870459 2.347699 43 1 0 3.092403 -1.056832 3.208862 44 1 0 -3.189189 4.403573 -0.905258 45 1 0 5.064216 -0.543793 2.339104 46 1 0 3.253751 -0.528275 -1.558771 47 1 0 7.242975 -0.014405 1.340684 48 1 0 5.451028 0.005837 -2.574545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429392 0.000000 3 F 8.750144 4.687462 0.000000 4 O 4.497750 4.261840 6.304155 0.000000 5 N 4.899465 3.419516 6.053737 2.984323 0.000000 6 N 2.573565 5.382429 8.719635 3.123588 4.944950 7 N 5.805550 4.562172 6.340290 2.859905 1.361115 8 N 6.986667 4.557342 5.835052 4.799804 2.196683 9 N 9.349197 12.933486 15.822784 9.619202 11.440671 10 C 3.769811 2.880166 5.669352 1.412242 2.464642 11 C 2.837345 3.123786 6.377934 2.386868 3.823047 12 C 3.503003 2.910088 6.372395 2.406349 1.448855 13 C 4.964631 2.371790 4.139919 2.421653 2.835612 14 C 3.988472 4.116143 6.372164 2.818343 5.004319 15 C 1.755699 4.177107 7.841745 2.980800 4.315719 16 C 5.210304 1.357025 3.592764 3.735873 3.312814 17 C 6.203444 3.617764 3.615005 2.755164 3.620335 18 C 2.543061 6.291508 9.970670 4.342690 5.732613 19 C 6.532956 2.340383 2.347518 4.869799 4.340177 20 C 7.367202 4.114617 2.357874 4.143448 4.581878 21 C 5.764505 3.431586 5.731786 4.208812 1.345647 22 C 1.710367 6.014747 10.140993 5.030325 5.800769 23 C 7.480974 3.594938 1.344188 4.997546 4.859012 24 C 3.975580 7.679333 11.131289 5.174381 6.776438 25 C 6.931887 5.058043 6.174812 4.064891 2.089892 26 C 4.687793 8.733966 12.415677 6.486532 7.792141 27 C 4.985242 8.162285 11.110571 5.013108 7.062026 28 C 6.062704 10.024913 13.530484 7.443832 8.885716 29 C 6.297772 9.529350 12.338079 6.195716 8.250437 30 C 6.763712 10.391699 13.503823 7.325969 9.099321 31 C 8.182423 11.784305 14.765682 8.563805 10.369783 32 H 2.792865 2.384890 6.102445 3.303287 4.044393 33 H 3.169855 3.894487 7.417942 2.544593 2.078347 34 H 3.160429 2.315260 6.432879 3.354421 2.058553 35 H 4.442503 4.960855 6.900037 2.520130 5.199036 36 H 4.846367 3.915120 5.432124 3.124319 5.125772 37 H 3.965029 4.651456 7.072120 3.841189 5.918625 38 H 5.097730 4.559304 6.329158 0.973979 2.528315 39 H 6.397147 4.495188 4.500338 2.338653 3.879218 40 H 6.954004 2.578817 2.611445 5.840576 5.016808 41 H 8.319661 5.198074 2.599245 4.766021 5.401236 42 H 5.637987 2.992610 5.760244 4.855197 2.130683 43 H 2.443893 6.818709 11.099042 6.059800 6.589665 44 H 7.884464 6.060908 6.605062 4.668798 3.130904 45 H 4.405024 8.662672 12.625264 6.917843 7.887956 46 H 4.927959 7.580416 10.212303 4.181748 6.528932 47 H 6.755946 10.860381 14.509674 8.450677 9.721936 48 H 7.127423 10.038502 12.483579 6.421095 8.672907 6 7 8 9 10 6 N 0.000000 7 N 5.282391 0.000000 8 N 7.124633 2.269316 0.000000 9 N 7.620521 11.151136 13.294994 0.000000 10 C 3.259568 2.981929 4.402384 10.471793 0.000000 11 C 2.489891 4.477506 5.836090 10.058266 1.558270 12 C 3.661400 2.431655 3.608397 10.608519 1.545998 13 C 4.680509 3.328919 4.134690 11.886441 1.529507 14 C 2.976522 5.407431 6.876400 10.042909 2.541844 15 C 1.301390 4.945003 6.490370 8.878696 2.539505 16 C 5.548855 4.139139 4.254118 12.994207 2.566536 17 C 5.484104 3.630437 4.466657 12.256810 2.548548 18 C 1.377976 6.117404 7.906103 6.863422 4.428365 19 C 6.873102 5.025350 4.696951 14.280727 3.858750 20 C 6.819285 4.602785 4.891110 13.600057 3.841613 21 C 6.177123 2.211265 1.325378 12.734272 3.512904 22 C 2.318875 6.444832 7.936833 7.764958 4.747961 23 C 7.395707 5.194964 4.979709 14.531226 4.325176 24 C 2.452691 6.938227 8.890408 5.399667 5.567485 25 C 6.593969 1.327923 1.355644 12.343260 4.069015 26 C 3.742660 7.995557 9.863033 4.835583 6.807071 27 C 2.837468 6.983490 9.106381 4.835961 5.722284 28 C 4.879082 8.940598 10.899154 3.515386 7.935331 29 C 4.221964 8.044155 10.216758 3.514516 7.022738 30 C 5.079097 8.969981 11.069695 2.592845 8.037587 31 C 6.469244 10.143362 12.273390 1.169492 9.363383 32 H 3.324360 4.945862 5.916964 10.938204 2.137570 33 H 3.112349 2.718746 4.223334 9.656700 2.161821 34 H 4.066707 3.309073 3.924192 11.201154 2.202359 35 H 2.752078 5.345909 7.080531 9.272799 2.816387 36 H 4.023632 5.499852 6.754199 11.014924 2.759755 37 H 3.183546 6.416975 7.837730 10.016533 3.494626 38 H 3.848430 2.036528 4.123260 9.901557 1.933712 39 H 5.242445 3.559057 4.831340 11.546915 2.716157 40 H 7.614871 5.836257 5.196458 15.126069 4.719999 41 H 7.550345 5.200568 5.515452 13.995606 4.713466 42 H 6.480433 3.238616 2.156087 13.286351 3.897733 43 H 3.361933 7.264588 8.658370 7.724193 5.755657 44 H 7.321744 2.102269 2.148522 12.603908 4.910086 45 H 4.100912 8.245081 9.945287 5.638848 7.038411 46 H 2.461075 6.383266 8.545289 5.654535 5.008258 47 H 5.844817 9.812770 11.704468 3.497498 8.886352 48 H 4.853849 8.324538 10.557093 3.495642 7.400418 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897464 3.047418 0.000000 15 C 1.501462 2.900369 3.863595 2.487727 0.000000 16 C 3.175569 3.077200 1.395159 3.821066 4.502927 17 C 3.561696 3.647739 1.396625 3.591207 4.895332 18 C 3.667859 4.465222 5.896818 4.266639 2.218643 19 C 4.455973 4.380377 2.452261 4.841719 5.842338 20 C 4.741381 4.805368 2.441106 4.652810 6.155534 21 C 4.798626 2.532082 3.406084 5.982988 5.410085 22 C 3.907408 4.485220 6.150300 4.791931 2.435332 23 C 5.077824 5.074117 2.795739 5.164307 6.528293 24 C 4.932438 5.641527 7.049993 5.295441 3.580023 25 C 5.598193 3.472838 4.017856 6.504803 6.180397 26 C 6.160021 6.687715 8.310168 6.611708 4.721861 27 C 5.227073 6.045980 7.132034 5.283655 4.131785 28 C 7.355679 7.865633 9.434819 7.672043 5.972257 29 C 6.590777 7.325865 8.410808 6.556574 5.516017 30 C 7.549346 8.154557 9.488186 7.656217 6.312984 31 C 8.920780 9.492521 10.793675 8.952387 7.719251 32 H 1.095860 2.801119 2.645591 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186548 2.642772 34 H 2.733443 1.090663 2.894029 4.204475 3.055718 35 H 2.162059 4.182809 3.502140 1.090987 2.748552 36 H 2.167795 4.228194 2.671628 1.092982 3.441527 37 H 2.163280 4.700648 3.999797 1.092161 2.728952 38 H 3.222208 2.433882 2.692249 3.769160 3.741898 39 H 3.744031 3.893871 2.131677 3.594079 4.909494 40 H 5.173011 5.056530 3.427959 5.629077 6.493685 41 H 5.621573 5.718150 3.426278 5.354442 7.007223 42 H 4.941367 2.866113 3.708836 6.203344 5.552300 43 H 4.942714 5.336986 7.144182 5.843054 3.495842 44 H 6.458155 4.456025 4.813045 7.234649 7.034372 45 H 6.337544 6.752548 8.532570 6.954202 4.842839 46 H 4.582207 5.547846 6.332983 4.472193 3.733398 47 H 8.292695 8.715673 10.397212 8.667894 6.866067 48 H 7.060905 7.837659 8.700732 6.854969 6.152431 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656588 6.785490 0.000000 19 C 1.385040 2.785725 8.014990 0.000000 20 C 2.757828 1.391144 8.125642 2.427383 0.000000 21 C 3.402146 4.127038 6.925070 4.114119 4.741190 22 C 6.649492 7.239781 1.376703 8.010847 8.519403 23 C 2.366285 2.385796 8.641061 1.387353 1.386598 24 C 7.941671 7.779524 1.463878 9.287675 9.147621 25 C 4.567266 4.128175 7.414649 5.156679 4.759650 26 C 9.123969 9.107421 2.503356 10.490206 10.477672 27 C 8.196580 7.623540 2.482291 9.483071 8.981778 28 C 10.336079 10.121235 3.772442 11.691526 11.500129 29 C 9.523926 8.803126 3.759314 10.793058 10.149154 30 C 10.524849 9.993374 4.270598 11.838412 11.359640 31 C 11.873970 11.218385 5.693939 13.172098 12.572905 32 H 2.772148 3.861175 4.307452 4.003856 4.835302 33 H 4.134294 4.466959 3.699706 5.457695 5.719002 34 H 2.952222 4.199314 4.727030 4.237122 5.201554 35 H 4.537911 3.777416 4.084491 5.554202 4.932909 36 H 3.347695 2.967050 5.334128 4.131276 3.813442 37 H 4.555248 4.597711 4.284870 5.519649 5.551033 38 H 3.973703 2.853286 4.934929 5.020694 4.165390 39 H 3.352964 1.084760 6.559270 3.870448 2.148365 40 H 2.153576 3.868422 8.680676 1.082753 3.412946 41 H 3.841407 2.165386 8.883585 3.402247 1.083672 42 H 3.308062 4.620493 7.162101 3.951092 5.121016 43 H 7.562656 8.271633 2.221468 8.915867 9.539948 44 H 5.448605 4.657823 8.147899 5.913462 5.173028 45 H 9.206951 9.459359 2.733615 10.582685 10.810438 46 H 7.470128 6.706952 2.674756 8.704411 8.043672 47 H 11.248094 11.131767 4.647517 12.615428 12.512337 48 H 9.895688 8.926827 4.628933 11.105549 10.232311 21 22 23 24 25 21 C 0.000000 22 C 6.830830 0.000000 23 C 4.712780 8.830788 0.000000 24 C 8.028616 2.531803 9.800419 0.000000 25 C 2.088025 7.664166 5.218703 8.242023 0.000000 26 C 8.987610 3.009860 11.079731 1.404598 9.261182 27 C 8.382622 3.777857 9.803293 1.404067 8.287917 28 C 10.113173 4.392558 12.197020 2.426399 10.192341 29 C 9.577661 4.954253 11.044881 2.426748 9.312887 30 C 10.390072 5.209882 12.190087 2.806822 10.223507 31 C 11.663865 6.608801 13.463971 4.230175 11.362863 32 H 4.769396 4.220693 4.865263 5.680620 5.927805 33 H 3.261396 3.777097 6.106421 4.772579 3.893307 34 H 2.650045 4.435336 5.188731 6.037750 4.135321 35 H 6.311286 4.899381 5.688731 4.866794 6.504451 36 H 5.949515 5.809695 4.298540 6.363700 6.447190 37 H 6.865267 4.714211 5.933406 5.295498 7.529820 38 H 3.739921 5.586792 5.063416 5.680974 3.226318 39 H 4.611035 7.203520 3.373339 7.386065 4.187505 40 H 4.581837 8.530320 2.162903 10.014681 5.867538 41 H 5.565182 9.384219 2.144961 9.807352 5.254006 42 H 1.081382 6.873694 4.810150 8.374346 3.149098 43 H 7.545331 1.080707 9.798963 2.938018 8.440658 44 H 3.132590 8.506053 5.763954 8.849612 1.081014 45 H 8.994460 2.702581 11.292864 2.164344 9.474708 46 H 7.864780 4.051358 8.926009 2.148191 7.686666 47 H 10.908007 5.048917 13.172284 3.409713 11.036800 48 H 10.014739 5.899606 11.226362 3.410428 9.560364 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383384 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747348 5.237192 6.895222 6.474861 7.219745 34 H 6.980767 6.633884 8.245628 7.953611 8.685555 35 H 6.244833 4.596396 7.173142 5.787530 6.985175 36 H 7.692358 6.284761 8.739663 7.524248 8.673975 37 H 6.527717 5.374584 7.590555 6.620287 7.638472 38 H 6.927987 5.496016 7.831784 6.592584 7.692367 39 H 8.742085 7.057034 9.650009 8.146814 9.392434 40 H 11.161140 10.312302 12.409144 11.648438 12.641555 41 H 11.164473 9.507711 12.112952 10.597550 11.862517 42 H 9.276648 8.868023 10.477341 10.116471 10.869472 43 H 2.893353 4.318027 4.226320 5.310340 5.280353 44 H 9.867935 8.764578 10.700680 9.687769 10.624695 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145975 3.399661 47 H 2.146018 3.873877 1.084757 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084925 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786442 0.000000 33 H 8.546131 3.311389 0.000000 34 H 10.061621 2.564565 1.776585 0.000000 35 H 8.218764 3.060420 4.287674 4.715518 0.000000 36 H 9.943772 2.496120 4.740909 4.513016 1.773173 37 H 8.929315 2.486955 4.912025 4.842225 1.770630 38 H 8.879527 4.030812 2.561968 3.493695 3.465360 39 H 10.550902 4.311976 4.500810 4.652671 3.455725 40 H 14.000652 4.536976 6.138538 4.707768 6.437366 41 H 13.012994 5.810927 6.567348 6.204279 5.485093 42 H 12.187223 4.674169 3.655996 2.544576 6.692929 43 H 6.607744 5.156990 4.584950 5.190207 5.964517 44 H 11.681476 6.870153 4.781392 5.187326 7.118430 45 H 4.579973 6.829734 5.822052 6.887446 6.744404 46 H 4.593712 5.575037 4.867207 6.222750 3.671457 47 H 2.674479 8.946550 7.720800 9.032089 8.214287 48 H 2.673212 8.048995 7.046324 8.555551 5.969200 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969088 4.805306 0.000000 39 H 3.119408 4.649212 2.380432 0.000000 40 H 4.944721 6.183239 5.997478 4.953118 0.000000 41 H 4.480634 6.246565 4.717194 2.499202 4.300362 42 H 6.157239 6.977045 4.550361 5.269044 4.181272 43 H 6.856004 5.696097 6.559547 8.254968 9.369716 44 H 7.140063 8.291944 3.748224 4.555834 6.653061 45 H 8.034746 6.818892 7.355800 9.205033 11.167788 46 H 5.409731 4.671951 4.715034 6.089783 9.581722 47 H 9.745095 8.545822 8.813013 10.686376 13.296554 48 H 7.740603 6.970138 6.780664 8.170940 12.014749 41 42 43 44 45 41 H 0.000000 42 H 6.034292 0.000000 43 H 10.423565 7.522727 0.000000 44 H 5.465030 4.165554 9.284418 0.000000 45 H 11.571652 9.171385 2.215340 10.154853 0.000000 46 H 8.520442 8.398818 4.799555 8.140128 4.297844 47 H 13.147919 11.231845 4.669474 11.549581 2.454401 48 H 10.575671 10.629464 6.335627 9.837681 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478931 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935741 0.0605598 0.0594169 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8934456613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1353 387. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000401 -0.000004066 -0.000001765 2 9 -0.000000239 -0.000003105 -0.000001868 3 9 -0.000000102 0.000001952 -0.000002575 4 8 0.000000180 0.000001970 0.000000286 5 7 -0.000001349 -0.000001793 0.000002960 6 7 -0.000000636 -0.000000256 -0.000000541 7 7 -0.000000302 0.000000426 0.000004154 8 7 -0.000000421 -0.000002127 0.000004714 9 7 -0.000000156 0.000003540 0.000002515 10 6 -0.000000223 0.000000090 0.000000205 11 6 0.000000230 -0.000000660 -0.000002364 12 6 0.000000307 -0.000002200 0.000001142 13 6 0.000000077 0.000000618 -0.000000932 14 6 0.000000264 0.000001465 -0.000003682 15 6 0.000000391 -0.000001228 -0.000002794 16 6 0.000000325 -0.000000832 -0.000001799 17 6 0.000000231 0.000002656 -0.000000573 18 6 0.000000257 -0.000001458 -0.000000747 19 6 -0.000000516 -0.000000588 -0.000002563 20 6 0.000000388 0.000003060 -0.000001146 21 6 0.000000419 -0.000002288 0.000004117 22 6 -0.000000406 -0.000003817 -0.000001238 23 6 0.000000811 0.000001508 -0.000001617 24 6 -0.000000161 -0.000000560 -0.000000198 25 6 0.000000265 0.000000352 0.000005481 26 6 -0.000000032 -0.000001680 0.000000125 27 6 0.000000196 0.000001696 -0.000000064 28 6 -0.000000438 -0.000000776 0.000000840 29 6 0.000000232 0.000002729 0.000001126 30 6 0.000000041 0.000001727 0.000001056 31 6 0.000000646 0.000001994 0.000001704 32 1 -0.000000123 -0.000001774 -0.000003090 33 1 -0.000000319 -0.000001895 0.000002021 34 1 -0.000000440 -0.000003368 0.000000536 35 1 0.000000343 0.000002748 -0.000003004 36 1 0.000000386 0.000002047 -0.000004212 37 1 0.000000323 0.000001027 -0.000005359 38 1 0.000000059 0.000001923 0.000002129 39 1 0.000000418 0.000003869 0.000000098 40 1 0.000000107 -0.000001815 -0.000002739 41 1 0.000000421 0.000004721 -0.000000829 42 1 -0.000000668 -0.000004091 0.000002642 43 1 -0.000000283 -0.000004951 -0.000001100 44 1 -0.000000253 0.000001242 0.000006790 45 1 -0.000000327 -0.000003464 0.000000153 46 1 0.000000275 0.000002689 -0.000000201 47 1 -0.000000134 -0.000001704 0.000001289 48 1 0.000000338 0.000004445 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006790 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000739 RMS 0.000000119 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= -3.14D-11 DEPred=-3.65D-11 R= 8.59D-01 Trust test= 8.59D-01 RLast= 4.77D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00144 0.00222 0.00356 0.00514 0.00530 Eigenvalues --- 0.00718 0.00982 0.01284 0.01471 0.01528 Eigenvalues --- 0.01652 0.01800 0.01895 0.02018 0.02030 Eigenvalues --- 0.02043 0.02111 0.02121 0.02130 0.02155 Eigenvalues --- 0.02172 0.02173 0.02192 0.02208 0.02213 Eigenvalues --- 0.02229 0.02239 0.02257 0.02262 0.02272 Eigenvalues --- 0.02363 0.02462 0.02486 0.02802 0.03476 Eigenvalues --- 0.03902 0.04941 0.05053 0.05176 0.05526 Eigenvalues --- 0.05630 0.05670 0.05898 0.06250 0.06851 Eigenvalues --- 0.07589 0.07835 0.08405 0.09286 0.12719 Eigenvalues --- 0.14520 0.15545 0.15933 0.15993 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16014 Eigenvalues --- 0.16041 0.16104 0.16113 0.16283 0.17188 Eigenvalues --- 0.17655 0.19173 0.19894 0.21190 0.22057 Eigenvalues --- 0.22537 0.22964 0.23132 0.23441 0.23934 Eigenvalues --- 0.24140 0.24387 0.24544 0.24948 0.25033 Eigenvalues --- 0.25055 0.25228 0.25752 0.26210 0.27124 Eigenvalues --- 0.27600 0.28217 0.29283 0.29936 0.31242 Eigenvalues --- 0.32135 0.32671 0.33452 0.33627 0.34349 Eigenvalues --- 0.34439 0.34523 0.34573 0.34843 0.35266 Eigenvalues --- 0.35320 0.35376 0.35420 0.35538 0.35582 Eigenvalues --- 0.35653 0.35728 0.35898 0.35974 0.36233 Eigenvalues --- 0.36643 0.40977 0.41475 0.41885 0.42233 Eigenvalues --- 0.42926 0.43218 0.44776 0.45159 0.45874 Eigenvalues --- 0.46090 0.46647 0.46852 0.47089 0.47482 Eigenvalues --- 0.47900 0.48116 0.48700 0.49846 0.51139 Eigenvalues --- 0.52129 0.52932 0.54551 0.55571 0.59544 Eigenvalues --- 0.62315 0.65951 1.22607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.46687223D-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= 1.43999939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 -0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91538 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89961 0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 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2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08396 -0.00000 0.00000 -0.00000 -0.00000 2.08396 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A74 2.09842 0.00000 0.00000 -0.00000 -0.00000 2.09842 A75 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 -0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09770 0.00000 0.00000 -0.00000 -0.00000 2.09770 A84 3.14218 0.00000 0.00000 -0.00000 -0.00000 3.14218 A85 3.14217 -0.00000 0.00000 -0.00002 -0.00002 3.14216 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12958 -0.00000 0.00000 -0.00000 -0.00000 -3.12958 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D5 -2.87978 0.00000 0.00000 -0.00001 -0.00001 -2.87978 D6 -0.80470 -0.00000 0.00000 -0.00000 -0.00000 -0.80471 D7 1.31820 -0.00000 0.00000 -0.00001 -0.00001 1.31819 D8 3.00424 0.00000 0.00000 0.00001 0.00001 3.00425 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01587 D10 -1.03730 -0.00000 0.00000 0.00001 0.00001 -1.03729 D11 1.04827 0.00000 0.00000 0.00001 0.00001 1.04828 D12 3.10293 -0.00000 0.00000 0.00001 0.00001 3.10294 D13 1.91569 0.00000 0.00000 0.00002 0.00002 1.91571 D14 -2.28193 0.00000 0.00000 0.00002 0.00002 -2.28191 D15 -0.22727 0.00000 0.00000 0.00002 0.00002 -0.22724 D16 -0.02265 0.00000 0.00000 0.00001 0.00001 -0.02264 D17 3.12909 -0.00000 0.00000 0.00000 0.00000 3.12909 D18 -2.99074 0.00000 0.00000 -0.00000 -0.00000 -2.99075 D19 0.16100 -0.00000 0.00000 -0.00001 -0.00001 0.16098 D20 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D21 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D22 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D23 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D24 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D25 3.12839 0.00000 0.00000 0.00000 0.00000 3.12839 D26 0.01825 -0.00000 0.00000 -0.00001 -0.00001 0.01824 D27 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D28 -0.00831 0.00000 0.00000 0.00001 0.00001 -0.00831 D29 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D30 -0.95091 0.00000 0.00000 0.00001 0.00001 -0.95089 D31 1.21866 0.00000 0.00000 0.00001 0.00001 1.21867 D32 -3.01914 0.00000 0.00000 0.00001 0.00001 -3.01912 D33 -3.01032 0.00000 0.00000 0.00001 0.00001 -3.01031 D34 -0.84075 0.00000 0.00000 0.00001 0.00001 -0.84074 D35 1.20464 0.00000 0.00000 0.00001 0.00001 1.20465 D36 1.14563 -0.00000 0.00000 0.00001 0.00001 1.14564 D37 -2.96799 0.00000 0.00000 0.00001 0.00001 -2.96798 D38 -0.92260 -0.00000 0.00000 0.00001 0.00001 -0.92259 D39 1.28116 -0.00000 0.00000 -0.00000 -0.00000 1.28116 D40 -0.80546 -0.00000 0.00000 -0.00000 -0.00000 -0.80546 D41 -2.90709 -0.00000 0.00000 -0.00000 -0.00000 -2.90710 D42 -2.96371 0.00000 0.00000 0.00000 0.00000 -2.96371 D43 1.23284 0.00000 0.00000 0.00000 0.00000 1.23284 D44 -0.86879 -0.00000 0.00000 -0.00000 -0.00000 -0.86879 D45 -0.84436 0.00000 0.00000 0.00000 0.00000 -0.84436 D46 -2.93099 0.00000 0.00000 -0.00000 -0.00000 -2.93099 D47 1.25057 0.00000 0.00000 -0.00000 -0.00000 1.25057 D48 -3.05519 -0.00000 0.00000 -0.00000 -0.00000 -3.05519 D49 0.07529 -0.00000 0.00000 -0.00000 -0.00000 0.07529 D50 1.17360 -0.00000 0.00000 -0.00000 -0.00000 1.17360 D51 -1.97911 -0.00000 0.00000 -0.00000 -0.00000 -1.97911 D52 -0.95004 0.00000 0.00000 -0.00000 -0.00000 -0.95004 D53 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 D54 1.11703 -0.00000 0.00000 0.00000 0.00000 1.11703 D55 -0.98169 -0.00000 0.00000 0.00000 0.00000 -0.98169 D56 -3.07460 -0.00000 0.00000 0.00000 0.00000 -3.07460 D57 -1.06833 -0.00000 0.00000 0.00000 0.00000 -1.06833 D58 3.11613 0.00000 0.00000 0.00000 0.00000 3.11613 D59 1.02322 -0.00000 0.00000 0.00000 0.00000 1.02322 D60 -3.13240 -0.00000 0.00000 0.00000 0.00000 -3.13240 D61 1.05206 0.00000 0.00000 0.00000 0.00000 1.05207 D62 -1.04085 -0.00000 0.00000 0.00000 0.00000 -1.04084 D63 1.78021 -0.00000 0.00000 0.00001 0.00001 1.78022 D64 -1.35690 -0.00000 0.00000 0.00001 0.00001 -1.35689 D65 -2.32874 0.00000 0.00000 0.00001 0.00001 -2.32873 D66 0.81734 0.00000 0.00000 0.00002 0.00002 0.81735 D67 -0.24784 0.00000 0.00000 0.00001 0.00001 -0.24783 D68 2.89824 0.00000 0.00000 0.00001 0.00001 2.89825 D69 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D70 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D71 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D72 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D73 -3.13060 -0.00000 0.00000 -0.00000 -0.00000 -3.13060 D74 0.01697 -0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D76 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D77 3.13214 0.00000 0.00000 0.00000 0.00000 3.13214 D78 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D79 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D80 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D81 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D82 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14035 D83 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D84 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D85 0.00413 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D86 3.13272 0.00000 0.00000 0.00000 0.00000 3.13272 D87 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D88 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13427 -0.00000 0.00000 -0.00001 -0.00001 3.13426 D90 -0.00773 -0.00000 0.00000 -0.00000 -0.00000 -0.00774 D91 -0.01187 -0.00000 0.00000 -0.00000 -0.00000 -0.01187 D92 3.12932 -0.00000 0.00000 -0.00000 -0.00000 3.12932 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D99 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D102 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D105 -3.13931 -0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.961379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455938 2.590365 2 9 0 -3.561573 -1.046950 1.719178 3 9 0 -6.947935 -0.992618 -1.521487 4 8 0 -0.807801 0.398209 -1.194846 5 7 0 -2.256830 1.996805 0.866947 6 7 0 1.600806 -1.023290 0.196116 7 7 0 -2.030678 2.790709 -0.215276 8 7 0 -3.938353 3.410124 0.846279 9 7 0 8.794323 0.587322 -1.735615 10 6 0 -1.523857 -0.145795 -0.105924 11 6 0 -0.842226 -1.500989 0.250493 12 6 0 -1.428108 0.829449 1.089836 13 6 0 -2.985930 -0.386778 -0.484954 14 6 0 -0.760058 -2.410778 -0.970469 15 6 0 0.517372 -1.309116 0.858001 16 6 0 -3.939320 -0.824076 0.434985 17 6 0 -3.439384 -0.163216 -1.786860 18 6 0 2.690226 -0.895028 1.030101 19 6 0 -5.271881 -1.034883 0.121651 20 6 0 -4.766076 -0.362088 -2.155123 21 6 0 -3.400029 2.371751 1.469671 22 6 0 2.418204 -1.093296 2.365019 23 6 0 -5.660568 -0.795963 -1.188536 24 6 0 3.998458 -0.576514 0.455631 25 6 0 -3.068483 3.618060 -0.172475 26 6 0 5.138330 -0.426458 1.262522 27 6 0 4.131980 -0.414870 -0.932694 28 6 0 6.369668 -0.127687 0.707282 29 6 0 5.358963 -0.116102 -1.500424 30 6 0 6.491017 0.029987 -0.683472 31 6 0 7.755527 0.336222 -1.260681 32 1 0 -1.480882 -1.969967 1.007518 33 1 0 -0.388189 1.150040 1.199656 34 1 0 -1.755128 0.369011 2.022896 35 1 0 -0.120125 -1.965631 -1.733739 36 1 0 -1.752177 -2.572915 -1.399446 37 1 0 -0.343166 -3.381816 -0.694604 38 1 0 -1.067718 1.334340 -1.263672 39 1 0 -2.718096 0.171423 -2.524739 40 1 0 -5.976003 -1.370104 0.872778 41 1 0 -5.106198 -0.186365 -3.168920 42 1 0 -3.783651 1.870492 2.347716 43 1 0 3.092396 -1.056867 3.208859 44 1 0 -3.189176 4.403568 -0.905278 45 1 0 5.064206 -0.543803 2.339111 46 1 0 3.253749 -0.528263 -1.558769 47 1 0 7.242964 -0.014397 1.340700 48 1 0 5.451026 0.005867 -2.574533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429377 0.000000 3 F 8.750133 4.687463 0.000000 4 O 4.497767 4.261840 6.304153 0.000000 5 N 4.899474 3.419518 6.053736 2.984323 0.000000 6 N 2.573565 5.382419 8.719637 3.123591 4.944932 7 N 5.805566 4.562169 6.340281 2.859902 1.361115 8 N 6.986670 4.557349 5.835069 4.799810 2.196683 9 N 9.349197 12.933469 15.822792 9.619198 11.440628 10 C 3.769817 2.880167 5.669351 1.412242 2.464642 11 C 2.837344 3.123786 6.377934 2.386869 3.823047 12 C 3.503011 2.910089 6.372395 2.406350 1.448855 13 C 4.964629 2.371790 4.139919 2.421652 2.835611 14 C 3.988467 4.116152 6.372175 2.818339 5.004319 15 C 1.755699 4.177099 7.841744 2.980809 4.315715 16 C 5.210294 1.357025 3.592764 3.735872 3.312813 17 C 6.203444 3.617765 3.615005 2.755161 3.620334 18 C 2.543061 6.291494 9.970670 4.342700 5.732598 19 C 6.532944 2.340383 2.347519 4.869797 4.340176 20 C 7.367199 4.114617 2.357874 4.143445 4.581878 21 C 5.764505 3.431599 5.731809 4.208820 1.345647 22 C 1.710367 6.014731 10.140987 5.030341 5.800766 23 C 7.480965 3.594938 1.344188 4.997544 4.859012 24 C 3.975580 7.679318 11.131291 5.174387 6.776414 25 C 6.931898 5.058044 6.174814 4.064894 2.089891 26 C 4.687792 8.733948 12.415677 6.486540 7.792116 27 C 4.985242 8.162273 11.110579 5.013108 7.061995 28 C 6.062703 10.024895 13.530486 7.443837 8.885687 29 C 6.297772 9.529338 12.338090 6.195714 8.250402 30 C 6.763712 10.391684 13.503830 7.325970 9.099286 31 C 8.182422 11.784289 14.765690 8.563805 10.369746 32 H 2.792862 2.384889 6.102437 3.303287 4.044396 33 H 3.169872 3.894488 7.417942 2.544595 2.078347 34 H 3.160429 2.315261 6.432878 3.354421 2.058552 35 H 4.442497 4.960865 6.900058 2.520128 5.199036 36 H 4.846364 3.915137 5.432138 3.124306 5.125774 37 H 3.965020 4.651461 7.072127 3.841187 5.918625 38 H 5.097751 4.559304 6.329151 0.973979 2.528316 39 H 6.397151 4.495188 4.500338 2.338648 3.879216 40 H 6.953987 2.578816 2.611446 5.840575 5.016807 41 H 8.319660 5.198074 2.599245 4.766017 5.401236 42 H 5.637979 2.992632 5.760279 4.855207 2.130683 43 H 2.443893 6.818691 11.099033 6.059818 6.589665 44 H 7.884478 6.060907 6.605058 4.668800 3.130903 45 H 4.405024 8.662652 12.625259 6.917854 7.887936 46 H 4.927960 7.580408 10.212315 4.181744 6.528901 47 H 6.755946 10.860360 14.509674 8.450683 9.721906 48 H 7.127423 10.038492 12.483593 6.421089 8.672870 6 7 8 9 10 6 N 0.000000 7 N 5.282378 0.000000 8 N 7.124616 2.269316 0.000000 9 N 7.620521 11.151098 13.294940 0.000000 10 C 3.259562 2.981926 4.402390 10.471781 0.000000 11 C 2.489891 4.477503 5.836094 10.058267 1.558270 12 C 3.661380 2.431655 3.608397 10.608482 1.545998 13 C 4.680507 3.328912 4.134701 11.886437 1.529507 14 C 2.976529 5.407426 6.876411 10.042921 2.541845 15 C 1.301390 4.945003 6.490366 8.878696 2.539505 16 C 5.548850 4.139133 4.254129 12.994199 2.566536 17 C 5.484108 3.630427 4.466671 12.256815 2.548547 18 C 1.377976 6.117398 7.906085 6.863421 4.428363 19 C 6.873100 5.025343 4.696964 14.280724 3.858750 20 C 6.819289 4.602776 4.891128 13.600066 3.841613 21 C 6.177103 2.211266 1.325378 12.734217 3.512913 22 C 2.318875 6.444841 7.936824 7.764958 4.747964 23 C 7.395708 5.194955 4.979726 14.531231 4.325176 24 C 2.452691 6.938212 8.890380 5.399666 5.567479 25 C 6.593955 1.327923 1.355644 12.343214 4.069017 26 C 3.742660 7.995544 9.863001 4.835583 6.807066 27 C 2.837468 6.983465 9.106349 4.835961 5.722276 28 C 4.879082 8.940579 10.899115 3.515386 7.935324 29 C 4.221964 8.044125 10.216720 3.514516 7.022729 30 C 5.079098 8.969955 11.069653 2.592845 8.037579 31 C 6.469244 10.143332 12.273344 1.169492 9.363374 32 H 3.324360 4.945861 5.916970 10.938206 2.137570 33 H 3.112324 2.718749 4.223330 9.656655 2.161821 34 H 4.066685 3.309073 3.924189 11.201115 2.202359 35 H 2.752081 5.345907 7.080544 9.272807 2.816390 36 H 4.023637 5.499844 6.754214 11.014934 2.759754 37 H 3.183560 6.416972 7.837739 10.016559 3.494626 38 H 3.848431 2.036526 4.123265 9.901547 1.933712 39 H 5.242452 3.559048 4.831353 11.546925 2.716155 40 H 7.614866 5.836250 5.196470 15.126062 4.719999 41 H 7.550352 5.200559 5.515471 13.995622 4.713466 42 H 6.480411 3.238617 2.156087 13.286291 3.897746 43 H 3.361933 7.264601 8.658361 7.724193 5.755661 44 H 7.321734 2.102268 2.148522 12.603866 4.910087 45 H 4.100912 8.245074 9.945258 5.638848 7.038408 46 H 2.461075 6.383238 8.545261 5.654535 5.008249 47 H 5.844817 9.812753 11.704428 3.497498 8.886345 48 H 4.853849 8.324502 10.557052 3.495642 7.400407 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525434 2.527049 0.000000 14 C 1.524865 3.897463 3.047426 0.000000 15 C 1.501462 2.900363 3.863594 2.487727 0.000000 16 C 3.175569 3.077199 1.395159 3.821076 4.502922 17 C 3.561696 3.647738 1.396625 3.591214 4.895334 18 C 3.667859 4.465206 5.896817 4.266642 2.218643 19 C 4.455973 4.380377 2.452260 4.841730 5.842334 20 C 4.741381 4.805367 2.441106 4.652818 6.155535 21 C 4.798633 2.532083 3.406100 5.983002 5.410080 22 C 3.907408 4.485216 6.150298 4.791930 2.435332 23 C 5.077824 5.074117 2.795738 5.164318 6.528291 24 C 4.932439 5.641504 7.049991 5.295447 3.580023 25 C 5.598195 3.472838 4.017858 6.504806 6.180397 26 C 6.160021 6.687692 8.310164 6.611713 4.721861 27 C 5.227074 6.045952 7.132033 5.283664 4.131785 28 C 7.355680 7.865607 9.434816 7.672050 5.972257 29 C 6.590778 7.325834 8.410807 6.556585 5.516017 30 C 7.549346 8.154527 9.488183 7.656226 6.312984 31 C 8.920781 9.492490 10.793672 8.952397 7.719251 32 H 1.095860 2.801123 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456584 4.186544 2.642768 34 H 2.733442 1.090663 2.894028 4.204477 3.055708 35 H 2.162059 4.182807 3.502153 1.090987 2.748551 36 H 2.167795 4.228195 2.671636 1.092982 3.441527 37 H 2.163280 4.700647 3.999801 1.092161 2.728954 38 H 3.222210 2.433885 2.692245 3.769155 3.741907 39 H 3.744030 3.893869 2.131677 3.594082 4.909499 40 H 5.173011 5.056530 3.427959 5.629088 6.493678 41 H 5.621573 5.718149 3.426278 5.354449 7.007225 42 H 4.941377 2.866114 3.708860 6.203364 5.552293 43 H 4.942714 5.336985 7.144180 5.843052 3.495842 44 H 6.458156 4.456025 4.813044 7.234651 7.034374 45 H 6.337544 6.752530 8.532566 6.954205 4.842839 46 H 4.582208 5.547818 6.332984 4.472204 3.733398 47 H 8.292695 8.715647 10.397208 8.667901 6.866067 48 H 7.060906 7.837626 8.700732 6.854981 6.152431 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785494 0.000000 19 C 1.385040 2.785724 8.014984 0.000000 20 C 2.757829 1.391144 8.125646 2.427383 0.000000 21 C 3.402164 4.127058 6.925047 4.114140 4.741213 22 C 6.649482 7.239785 1.376703 8.010837 8.519403 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941664 7.779529 1.463878 9.287670 9.147627 25 C 4.567267 4.128178 7.414639 5.156680 4.759653 26 C 9.123959 9.107425 2.503356 10.490197 10.477676 27 C 8.196576 7.623547 2.482292 9.483071 8.981788 28 C 10.336069 10.121240 3.772442 11.691519 11.500135 29 C 9.523922 8.803134 3.759314 10.793059 10.149166 30 C 10.524842 9.993381 4.270597 11.838409 11.359650 31 C 11.873963 11.218392 5.693939 13.172096 12.572916 32 H 2.772143 3.861169 4.307452 4.003850 4.835295 33 H 4.134294 4.466958 3.699688 5.457695 5.719001 34 H 2.952221 4.199312 4.727008 4.237122 5.201554 35 H 4.537925 3.777433 4.084492 5.554219 4.932928 36 H 3.347711 2.967053 5.334131 4.131294 3.813448 37 H 4.555253 4.597714 4.284879 5.519656 5.551037 38 H 3.973699 2.853278 4.934939 5.020689 4.165382 39 H 3.352964 1.084760 6.559280 3.870448 2.148365 40 H 2.153576 3.868422 8.680666 1.082753 3.412946 41 H 3.841407 2.165386 8.883592 3.402247 1.083672 42 H 3.308091 4.620520 7.162072 3.951126 5.121048 43 H 7.562645 8.271637 2.221468 8.915855 9.539948 44 H 5.448603 4.657822 8.147894 5.913458 5.173027 45 H 9.206939 9.459362 2.733615 10.582673 10.810440 46 H 7.470127 6.706960 2.674757 8.704415 8.043684 47 H 11.248083 11.131771 4.647516 12.615419 12.512343 48 H 9.895686 8.926836 4.628933 11.105552 10.232325 21 22 23 24 25 21 C 0.000000 22 C 6.830815 0.000000 23 C 4.712804 8.830782 0.000000 24 C 8.028584 2.531803 9.800420 0.000000 25 C 2.088026 7.664168 5.218706 8.242003 0.000000 26 C 8.987573 3.009860 11.079730 1.404598 9.261161 27 C 8.382588 3.777857 9.803299 1.404067 8.287890 28 C 10.113130 4.392558 12.197020 2.426399 10.192315 29 C 9.577621 4.954253 11.044888 2.426748 9.312854 30 C 10.390028 5.209882 12.190091 2.806822 10.223474 31 C 11.663817 6.608800 13.463976 4.230175 11.362827 32 H 4.769405 4.220691 4.865256 5.680621 5.927808 33 H 3.261391 3.777098 6.106421 4.772550 3.893307 34 H 2.650042 4.435323 5.188730 6.037722 4.135320 35 H 6.311299 4.899378 5.688750 4.866797 6.504457 36 H 5.949536 5.809695 4.298553 6.363705 6.447192 37 H 6.865278 4.714211 5.933412 5.295513 7.529823 38 H 3.739928 5.586812 5.063409 5.680978 3.226321 39 H 4.611051 7.203529 3.373339 7.386076 4.187508 40 H 4.581856 8.530305 2.162903 10.014672 5.867538 41 H 5.565204 9.384222 2.144961 9.807362 5.254010 42 H 1.081383 6.873670 4.810185 8.374308 3.149098 43 H 7.545315 1.080707 9.798956 2.938018 8.440663 44 H 3.132590 8.506060 5.763952 8.849597 1.081013 45 H 8.994424 2.702581 11.292859 2.164344 9.474692 46 H 7.864751 4.051359 8.926018 2.148191 7.686639 47 H 10.907962 5.048917 13.172282 3.409713 11.036774 48 H 10.014698 5.899606 11.226373 3.410428 9.560327 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138971 8.069403 7.517318 8.391093 33 H 5.747322 5.237154 6.895190 6.474821 7.219707 34 H 6.980738 6.633854 8.245596 7.953578 8.685521 35 H 6.244836 4.596403 7.173147 5.787538 6.985181 36 H 7.692362 6.284769 8.739669 7.524257 8.673983 37 H 6.527731 5.374605 7.590572 6.620310 7.638493 38 H 6.927994 5.496011 7.831787 6.592576 7.692363 39 H 8.742095 7.057045 9.650019 8.146826 9.392446 40 H 11.161127 10.312299 12.409133 11.648436 12.641549 41 H 11.164482 9.507726 12.112963 10.597566 11.862532 42 H 9.276603 8.867986 10.477290 10.116428 10.869423 43 H 2.893352 4.318027 4.226319 5.310340 5.280352 44 H 9.867921 8.764554 10.700659 9.687739 10.624667 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084757 3.410541 2.159783 48 H 3.873974 2.147682 3.410579 1.084925 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786444 0.000000 33 H 8.546091 3.311395 0.000000 34 H 10.061586 2.564570 1.776585 0.000000 35 H 8.218771 3.060420 4.287665 4.715517 0.000000 36 H 9.943780 2.496122 4.740906 4.513022 1.773173 37 H 8.929337 2.486954 4.912023 4.842226 1.770630 38 H 8.879521 4.030813 2.561974 3.493697 3.465358 39 H 10.550913 4.311971 4.500808 4.652669 3.455739 40 H 14.000646 4.536970 6.138537 4.707768 6.437382 41 H 13.013010 5.810920 6.567347 6.204278 5.485112 42 H 12.187171 4.674184 3.655988 2.544574 6.692946 43 H 6.607744 5.156988 4.584954 5.190195 5.964514 44 H 11.681444 6.870153 4.781393 5.187325 7.118435 45 H 4.579973 6.829734 5.822033 6.887419 6.744405 46 H 4.593712 5.575040 4.867168 6.222723 3.671466 47 H 2.674479 8.946550 7.720771 9.032057 8.214290 48 H 2.673212 8.048997 7.046280 8.555518 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969076 4.805304 0.000000 39 H 3.119403 4.649215 2.380423 0.000000 40 H 4.944740 6.183246 5.997474 4.953118 0.000000 41 H 4.480637 6.246569 4.717185 2.499203 4.300363 42 H 6.157270 6.977062 4.550370 5.269066 4.181305 43 H 6.856003 5.696095 6.559570 8.254978 9.369699 44 H 7.140061 8.291946 3.748225 4.555833 6.653057 45 H 8.034749 6.818901 7.355811 9.205043 11.167771 46 H 5.409740 4.671974 4.715024 6.089794 9.581724 47 H 9.745100 8.545837 8.813018 10.686387 13.296540 48 H 7.740612 6.970164 6.780651 8.170951 12.014751 41 42 43 44 45 41 H 0.000000 42 H 6.034323 0.000000 43 H 10.423569 7.522700 0.000000 44 H 5.465028 4.165554 9.284429 0.000000 45 H 11.571659 9.171339 2.215340 10.154844 0.000000 46 H 8.520458 8.398788 4.799555 8.140104 4.297844 47 H 13.147929 11.231790 4.669473 11.549561 2.454400 48 H 10.575690 10.629422 6.335627 9.837646 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478931 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935737 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8936112950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1626 1463. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000246 -0.000004253 -0.000001624 2 9 -0.000000223 -0.000003016 -0.000002056 3 9 -0.000000025 0.000001905 -0.000002571 4 8 0.000000498 0.000001935 0.000000505 5 7 -0.000000859 -0.000001599 0.000003729 6 7 -0.000000315 -0.000000464 -0.000000894 7 7 -0.000000465 -0.000000031 0.000004634 8 7 -0.000000032 -0.000001299 0.000005328 9 7 0.000000095 0.000002970 0.000002388 10 6 -0.000000451 0.000000058 0.000000163 11 6 0.000000139 -0.000000623 -0.000002472 12 6 0.000000193 -0.000001827 0.000001202 13 6 -0.000000018 0.000000420 -0.000000876 14 6 0.000000247 0.000001544 -0.000003727 15 6 0.000000255 -0.000001001 -0.000002596 16 6 0.000000204 -0.000000943 -0.000001853 17 6 0.000000354 0.000002584 -0.000000543 18 6 0.000000175 -0.000001317 -0.000000749 19 6 -0.000000327 -0.000000567 -0.000002571 20 6 0.000000256 0.000003079 -0.000001150 21 6 0.000000336 -0.000003158 0.000002946 22 6 -0.000000562 -0.000003721 -0.000001234 23 6 0.000000654 0.000001561 -0.000001451 24 6 -0.000000166 -0.000000541 -0.000000237 25 6 -0.000000448 0.000000413 0.000004998 26 6 -0.000000017 -0.000001638 0.000000100 27 6 0.000000075 0.000001681 0.000000125 28 6 -0.000000283 -0.000000826 0.000000616 29 6 0.000000425 0.000002698 0.000001066 30 6 0.000000272 0.000001258 0.000001137 31 6 0.000000100 0.000003093 0.000001986 32 1 -0.000000079 -0.000001726 -0.000003145 33 1 -0.000000202 -0.000001964 0.000002034 34 1 -0.000000339 -0.000003411 0.000000456 35 1 0.000000328 0.000002739 -0.000002972 36 1 0.000000337 0.000002067 -0.000004210 37 1 0.000000334 0.000001024 -0.000005320 38 1 0.000000104 0.000001915 0.000002205 39 1 0.000000346 0.000003818 0.000000087 40 1 0.000000073 -0.000001801 -0.000002818 41 1 0.000000404 0.000004725 -0.000000862 42 1 -0.000000578 -0.000004045 0.000002496 43 1 -0.000000326 -0.000004976 -0.000001113 44 1 -0.000000249 0.000001349 0.000006730 45 1 -0.000000350 -0.000003465 0.000000140 46 1 0.000000240 0.000002684 -0.000000193 47 1 -0.000000223 -0.000001732 0.000001215 48 1 0.000000341 0.000004423 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006730 RMS 0.000002038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000122 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= -2.14D-11 DEPred=-1.96D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.14D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00144 0.00231 0.00327 0.00504 0.00527 Eigenvalues --- 0.00722 0.00986 0.01284 0.01463 0.01526 Eigenvalues --- 0.01647 0.01800 0.01899 0.02019 0.02030 Eigenvalues --- 0.02043 0.02112 0.02122 0.02129 0.02155 Eigenvalues --- 0.02172 0.02173 0.02193 0.02208 0.02213 Eigenvalues --- 0.02230 0.02238 0.02257 0.02263 0.02272 Eigenvalues --- 0.02360 0.02461 0.02472 0.02814 0.03513 Eigenvalues --- 0.03913 0.04944 0.05086 0.05215 0.05541 Eigenvalues --- 0.05629 0.05670 0.05903 0.06265 0.06823 Eigenvalues --- 0.07595 0.07856 0.08388 0.09273 0.12734 Eigenvalues --- 0.14524 0.15535 0.15934 0.15989 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16015 Eigenvalues --- 0.16035 0.16063 0.16132 0.16302 0.17222 Eigenvalues --- 0.17628 0.19146 0.19879 0.21110 0.22059 Eigenvalues --- 0.22540 0.22948 0.23207 0.23442 0.23952 Eigenvalues --- 0.24063 0.24384 0.24558 0.24929 0.24993 Eigenvalues --- 0.25057 0.25252 0.25746 0.26202 0.27141 Eigenvalues --- 0.27558 0.28271 0.29323 0.29929 0.31176 Eigenvalues --- 0.32157 0.32731 0.33522 0.33661 0.34335 Eigenvalues --- 0.34438 0.34514 0.34561 0.34835 0.35236 Eigenvalues --- 0.35316 0.35374 0.35417 0.35539 0.35581 Eigenvalues --- 0.35656 0.35767 0.35881 0.35988 0.36221 Eigenvalues --- 0.36652 0.41106 0.41483 0.41796 0.42232 Eigenvalues --- 0.42831 0.43430 0.44905 0.45203 0.45867 Eigenvalues --- 0.46132 0.46667 0.46877 0.47092 0.47443 Eigenvalues --- 0.47907 0.48053 0.48732 0.49867 0.51273 Eigenvalues --- 0.52175 0.52944 0.54554 0.55529 0.59342 Eigenvalues --- 0.62570 0.65991 1.22357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.55637237D-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= 1.43905364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91538 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 -0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93247 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 -0.00000 0.00000 0.00000 0.00000 1.89805 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 -0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.630000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761985 -1.455930 2.590367 2 9 0 -3.561581 -1.046947 1.719174 3 9 0 -6.947927 -0.992634 -1.521508 4 8 0 -0.807798 0.398219 -1.194836 5 7 0 -2.256839 1.996806 0.866957 6 7 0 1.600807 -1.023286 0.196116 7 7 0 -2.030688 2.790713 -0.215264 8 7 0 -3.938354 3.410134 0.846301 9 7 0 8.794327 0.587292 -1.735627 10 6 0 -1.523859 -0.145790 -0.105919 11 6 0 -0.842225 -1.500984 0.250495 12 6 0 -1.428115 0.829451 1.089843 13 6 0 -2.985929 -0.386777 -0.484956 14 6 0 -0.760059 -2.410772 -0.970467 15 6 0 0.517373 -1.309110 0.858002 16 6 0 -3.939322 -0.824076 0.434978 17 6 0 -3.439377 -0.163220 -1.786865 18 6 0 2.690226 -0.895022 1.030101 19 6 0 -5.271881 -1.034889 0.121638 20 6 0 -4.766067 -0.362098 -2.155135 21 6 0 -3.400036 2.371753 1.469684 22 6 0 2.418205 -1.093287 2.365020 23 6 0 -5.660563 -0.795973 -1.188551 24 6 0 3.998459 -0.576512 0.455630 25 6 0 -3.068489 3.618069 -0.172457 26 6 0 5.138330 -0.426448 1.262519 27 6 0 4.131981 -0.414881 -0.932697 28 6 0 6.369668 -0.127681 0.707277 29 6 0 5.358965 -0.116118 -1.500429 30 6 0 6.491019 0.029980 -0.683478 31 6 0 7.755528 0.336210 -1.260689 32 1 0 -1.480881 -1.969963 1.007521 33 1 0 -0.388196 1.150043 1.199667 34 1 0 -1.755136 0.369009 2.022901 35 1 0 -0.120128 -1.965623 -1.733739 36 1 0 -1.752178 -2.572911 -1.399442 37 1 0 -0.343163 -3.381809 -0.694604 38 1 0 -1.067719 1.334348 -1.263662 39 1 0 -2.718087 0.171419 -2.524742 40 1 0 -5.976005 -1.370111 0.872763 41 1 0 -5.106185 -0.186379 -3.168933 42 1 0 -3.783658 1.870490 2.347726 43 1 0 3.092397 -1.056857 3.208859 44 1 0 -3.189181 4.403581 -0.905256 45 1 0 5.064206 -0.543782 2.339110 46 1 0 3.253752 -0.528281 -1.558771 47 1 0 7.242964 -0.014384 1.340695 48 1 0 5.451029 0.005840 -2.574539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429387 0.000000 3 F 8.750138 4.687463 0.000000 4 O 4.497761 4.261840 6.304155 0.000000 5 N 4.899473 3.419511 6.053744 2.984324 0.000000 6 N 2.573565 5.382426 8.719634 3.123588 4.944938 7 N 5.805564 4.562161 6.340285 2.859904 1.361115 8 N 6.986669 4.557350 5.835102 4.799819 2.196683 9 N 9.349198 12.933478 15.822786 9.619200 11.440649 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123789 6.377931 2.386868 3.823047 12 C 3.503010 2.910086 6.372399 2.406349 1.448855 13 C 4.964631 2.371790 4.139919 2.421653 2.835614 14 C 3.988468 4.116152 6.372164 2.818341 5.004320 15 C 1.755699 4.177105 7.841742 2.980804 4.315717 16 C 5.210300 1.357025 3.592764 3.735872 3.312813 17 C 6.203443 3.617764 3.615005 2.755162 3.620343 18 C 2.543061 6.291502 9.970669 4.342694 5.732603 19 C 6.532950 2.340383 2.347519 4.869798 4.340179 20 C 7.367199 4.114617 2.357874 4.143447 4.581887 21 C 5.764504 3.431596 5.731828 4.208824 1.345646 22 C 1.710366 6.014740 10.140988 5.030334 5.800767 23 C 7.480968 3.594937 1.344188 4.997545 4.859018 24 C 3.975580 7.679326 11.131289 5.174383 6.776423 25 C 6.931897 5.058041 6.174832 4.064901 2.089892 26 C 4.687793 8.733957 12.415674 6.486533 7.792121 27 C 4.985242 8.162281 11.110574 5.013110 7.062012 28 C 6.062704 10.024904 13.530483 7.443832 8.885695 29 C 6.297772 9.529345 12.338084 6.195716 8.250420 30 C 6.763713 10.391692 13.503825 7.325969 9.099301 31 C 8.182423 11.784298 14.765685 8.563804 10.369762 32 H 2.792862 2.384894 6.102438 3.303287 4.044394 33 H 3.169868 3.894486 7.417946 2.544593 2.078348 34 H 3.160431 2.315259 6.432883 3.354420 2.058552 35 H 4.442499 4.960863 6.900042 2.520129 5.199038 36 H 4.846364 3.915133 5.432125 3.124313 5.125774 37 H 3.965022 4.651464 7.072117 3.841189 5.918626 38 H 5.097746 4.559301 6.329152 0.973979 2.528318 39 H 6.397148 4.495188 4.500338 2.338651 3.879227 40 H 6.953995 2.578816 2.611447 5.840575 5.016807 41 H 8.319659 5.198073 2.599244 4.766019 5.401247 42 H 5.637980 2.992630 5.760299 4.855211 2.130683 43 H 2.443893 6.818701 11.099036 6.059811 6.589666 44 H 7.884476 6.060905 6.605079 4.668808 3.130905 45 H 4.405025 8.662661 12.625259 6.917844 7.887935 46 H 4.927959 7.580415 10.212309 4.181750 6.528923 47 H 6.755947 10.860369 14.509671 8.450676 9.721912 48 H 7.127423 10.038499 12.483586 6.421094 8.672893 6 7 8 9 10 6 N 0.000000 7 N 5.282384 0.000000 8 N 7.124623 2.269315 0.000000 9 N 7.620521 11.151122 13.294960 0.000000 10 C 3.259564 2.981926 4.402398 10.471787 0.000000 11 C 2.489891 4.477504 5.836101 10.058266 1.558270 12 C 3.661386 2.431656 3.608398 10.608499 1.545998 13 C 4.680507 3.328913 4.134718 11.886438 1.529507 14 C 2.976528 5.407428 6.876420 10.042915 2.541845 15 C 1.301390 4.945004 6.490370 8.878695 2.539505 16 C 5.548852 4.139130 4.254142 12.994203 2.566535 17 C 5.484103 3.630435 4.466699 12.256811 2.548547 18 C 1.377976 6.117402 7.906088 6.863422 4.428364 19 C 6.873101 5.025342 4.696984 14.280725 3.858750 20 C 6.819284 4.602783 4.891161 13.600060 3.841613 21 C 6.177110 2.211264 1.325379 12.734237 3.512917 22 C 2.318875 6.444840 7.936822 7.764959 4.747963 23 C 7.395705 5.194959 4.979755 14.531227 4.325176 24 C 2.452690 6.938221 8.890386 5.399667 5.567481 25 C 6.593963 1.327923 1.355644 12.343237 4.069022 26 C 3.742660 7.995548 9.863001 4.835583 6.807066 27 C 2.837468 6.983484 9.106365 4.835961 5.722281 28 C 4.879081 8.940587 10.899119 3.515386 7.935325 29 C 4.221963 8.044147 10.216738 3.514515 7.022735 30 C 5.079097 8.969970 11.069665 2.592845 8.037583 31 C 6.469244 10.143349 12.273357 1.169492 9.363378 32 H 3.324360 4.945859 5.916976 10.938204 2.137569 33 H 3.112332 2.718751 4.223328 9.656676 2.161821 34 H 4.066691 3.309073 3.924190 11.201132 2.202358 35 H 2.752082 5.345908 7.080552 9.272804 2.816389 36 H 4.023637 5.499846 6.754225 11.014930 2.759755 37 H 3.183556 6.416973 7.837747 10.016547 3.494627 38 H 3.848431 2.036528 4.123272 9.901556 1.933712 39 H 5.242445 3.559060 4.831382 11.546919 2.716156 40 H 7.614868 5.836247 5.196486 15.126065 4.719999 41 H 7.550345 5.200569 5.515509 13.995612 4.713466 42 H 6.480418 3.238615 2.156087 13.286311 3.897749 43 H 3.361932 7.264601 8.658358 7.724194 5.755660 44 H 7.321741 2.102270 2.148523 12.603890 4.910093 45 H 4.100912 8.245071 9.945250 5.638849 7.038406 46 H 2.461075 6.383262 8.545284 5.654534 5.008257 47 H 5.844816 9.812757 11.704427 3.497499 8.886345 48 H 4.853849 8.324529 10.557077 3.495641 7.400414 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527051 0.000000 14 C 1.524865 3.897463 3.047421 0.000000 15 C 1.501462 2.900365 3.863594 2.487727 0.000000 16 C 3.175570 3.077200 1.395159 3.821072 4.502925 17 C 3.561692 3.647742 1.396625 3.591203 4.895330 18 C 3.667859 4.465211 5.896817 4.266642 2.218644 19 C 4.455973 4.380379 2.452261 4.841723 5.842336 20 C 4.741377 4.805371 2.441106 4.652806 6.155531 21 C 4.798636 2.532083 3.406110 5.983005 5.410083 22 C 3.907407 4.485217 6.150299 4.791930 2.435332 23 C 5.077821 5.074120 2.795739 5.164307 6.528290 24 C 4.932439 5.641512 7.049990 5.295446 3.580023 25 C 5.598200 3.472840 4.017868 6.504813 6.180400 26 C 6.160021 6.687697 8.310164 6.611714 4.721861 27 C 5.227073 6.045966 7.132034 5.283660 4.131785 28 C 7.355679 7.865614 9.434815 7.672049 5.972257 29 C 6.590778 7.325849 8.410808 6.556581 5.516017 30 C 7.549346 8.154539 9.488184 7.656223 6.312984 31 C 8.920781 9.492502 10.793673 8.952394 7.719250 32 H 1.095860 2.801121 2.645588 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186546 2.642768 34 H 2.733441 1.090663 2.894030 4.204475 3.055711 35 H 2.162059 4.182808 3.502146 1.090987 2.748552 36 H 2.167795 4.228194 2.671630 1.092982 3.441527 37 H 2.163280 4.700647 3.999798 1.092161 2.728954 38 H 3.222209 2.433884 2.692245 3.769157 3.741904 39 H 3.744026 3.893875 2.131677 3.594072 4.909493 40 H 5.173011 5.056530 3.427959 5.629082 6.493681 41 H 5.621568 5.718154 3.426278 5.354437 7.007220 42 H 4.941380 2.866114 3.708869 6.203366 5.552296 43 H 4.942714 5.336986 7.144181 5.843053 3.495842 44 H 6.458162 4.456027 4.813054 7.234659 7.034377 45 H 6.337545 6.752530 8.532564 6.954207 4.842839 46 H 4.582207 5.547835 6.332986 4.472197 3.733397 47 H 8.292695 8.715652 10.397207 8.667901 6.866067 48 H 7.060906 7.837643 8.700733 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656584 6.785490 0.000000 19 C 1.385041 2.785725 8.014987 0.000000 20 C 2.757828 1.391144 8.125641 2.427383 0.000000 21 C 3.402171 4.127075 6.925052 4.114151 4.741233 22 C 6.649487 7.239781 1.376703 8.010842 8.519401 23 C 2.366285 2.385796 8.641059 1.387353 1.386598 24 C 7.941667 7.779524 1.463878 9.287672 9.147621 25 C 4.567273 4.128198 7.414643 5.156689 4.759676 26 C 9.123962 9.107420 2.503356 10.490200 10.477671 27 C 8.196579 7.623543 2.482291 9.483072 8.981782 28 C 10.336072 10.121234 3.772442 11.691521 11.500129 29 C 9.523925 8.803130 3.759314 10.793059 10.149159 30 C 10.524845 9.993376 4.270598 11.838411 11.359643 31 C 11.873966 11.218387 5.693939 13.172097 12.572908 32 H 2.772146 3.861169 4.307452 4.003852 4.835294 33 H 4.134294 4.466961 3.699693 5.457696 5.719005 34 H 2.952222 4.199316 4.727015 4.237124 5.201558 35 H 4.537918 3.777419 4.084494 5.554209 4.932912 36 H 3.347703 2.967043 5.334131 4.131283 3.813436 37 H 4.555251 4.597705 4.284877 5.519651 5.551026 38 H 3.973698 2.853281 4.934936 5.020689 4.165385 39 H 3.352964 1.084760 6.559273 3.870448 2.148365 40 H 2.153576 3.868422 8.680670 1.082753 3.412946 41 H 3.841406 2.165386 8.883585 3.402247 1.083672 42 H 3.308099 4.620536 7.162078 3.951139 5.121067 43 H 7.562650 8.271634 2.221468 8.915860 9.539947 44 H 5.448609 4.657844 8.147897 5.913468 5.173052 45 H 9.206942 9.459356 2.733615 10.582677 10.810435 46 H 7.470130 6.706957 2.674756 8.704415 8.043678 47 H 11.248086 11.131765 4.647516 12.615421 12.512336 48 H 9.895688 8.926832 4.628933 11.105552 10.232318 21 22 23 24 25 21 C 0.000000 22 C 6.830816 0.000000 23 C 4.712821 8.830783 0.000000 24 C 8.028592 2.531804 9.800417 0.000000 25 C 2.088026 7.664167 5.218722 8.242011 0.000000 26 C 8.987576 3.009861 11.079728 1.404598 9.261163 27 C 8.382604 3.777857 9.803296 1.404067 8.287908 28 C 10.113137 4.392559 12.197017 2.426399 10.192320 29 C 9.577639 4.954253 11.044884 2.426748 9.312875 30 C 10.390042 5.209883 12.190087 2.806823 10.223488 31 C 11.663832 6.608801 13.463972 4.230176 11.362842 32 H 4.769407 4.220691 4.865257 5.680621 5.927811 33 H 3.261389 3.777097 6.106424 4.772560 3.893307 34 H 2.650043 4.435327 5.188734 6.037732 4.135321 35 H 6.311302 4.899380 5.688737 4.866798 6.504464 36 H 5.949539 5.809695 4.298540 6.363704 6.447201 37 H 6.865281 4.714211 5.933403 5.295508 7.529830 38 H 3.739931 5.586806 5.063410 5.680978 3.226327 39 H 4.611069 7.203523 3.373339 7.386068 4.187532 40 H 4.581864 8.530312 2.162903 10.014675 5.867544 41 H 5.565227 9.384218 2.144961 9.807354 5.254036 42 H 1.081382 6.873672 4.810202 8.374317 3.149098 43 H 7.545315 1.080707 9.798958 2.938019 8.440660 44 H 3.132591 8.506058 5.763970 8.849604 1.081014 45 H 8.994422 2.702582 11.292858 2.164344 9.474686 46 H 7.864771 4.051359 8.926014 2.148191 7.686664 47 H 10.907966 5.048918 13.172280 3.409713 11.036775 48 H 10.014720 5.899606 11.226368 3.410428 9.560354 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404913 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138970 8.069403 7.517316 8.391092 33 H 5.747327 5.237173 6.895198 6.474840 7.219722 34 H 6.980745 6.633867 8.245606 7.953593 8.685534 35 H 6.244838 4.596401 7.173148 5.787535 6.985180 36 H 7.692363 6.284766 8.739669 7.524254 8.673981 37 H 6.527730 5.374595 7.590568 6.620299 7.638486 38 H 6.927989 5.496019 7.831785 6.592586 7.692367 39 H 8.742086 7.057038 9.650010 8.146819 9.392438 40 H 11.161131 10.312300 12.409136 11.648437 12.641551 41 H 11.164474 9.507717 12.112954 10.597557 11.862522 42 H 9.276608 8.868001 10.477299 10.116445 10.869437 43 H 2.893354 4.318027 4.226321 5.310340 5.280353 44 H 9.867921 8.764573 10.700663 9.687761 10.624681 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873550 2.145975 3.399661 47 H 2.146017 3.873876 1.084757 3.410540 2.159783 48 H 3.873974 2.147682 3.410578 1.084925 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546106 3.311392 0.000000 34 H 10.061599 2.564566 1.776584 0.000000 35 H 8.218770 3.060420 4.287669 4.715517 0.000000 36 H 9.943778 2.496122 4.740908 4.513018 1.773172 37 H 8.929329 2.486955 4.912024 4.842224 1.770630 38 H 8.879526 4.030812 2.561974 3.493697 3.465359 39 H 10.550905 4.311969 4.500813 4.652673 3.455723 40 H 14.000648 4.536973 6.138538 4.707769 6.437374 41 H 13.012999 5.810918 6.567352 6.204282 5.485094 42 H 12.187185 4.674185 3.655987 2.544574 6.692949 43 H 6.607745 5.156988 4.584953 5.190200 5.964516 44 H 11.681459 6.870158 4.781393 5.187327 7.118443 45 H 4.579973 6.829735 5.822032 6.887423 6.744408 46 H 4.593712 5.575038 4.867190 6.222737 3.671461 47 H 2.674479 8.946550 7.720776 9.032065 8.214292 48 H 2.673212 8.048995 7.046303 8.555534 5.969205 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969080 4.805305 0.000000 39 H 3.119395 4.649204 2.380429 0.000000 40 H 4.944730 6.183242 5.997473 4.953118 0.000000 41 H 4.480624 6.246556 4.717189 2.499202 4.300362 42 H 6.157271 6.977064 4.550372 5.269082 4.181315 43 H 6.856003 5.696095 6.559564 8.254973 9.369706 44 H 7.140073 8.291954 3.748232 4.555860 6.653064 45 H 8.034751 6.818904 7.355803 9.205033 11.167777 46 H 5.409735 4.671959 4.715039 6.089789 9.581724 47 H 9.745101 8.545836 8.813013 10.686377 13.296544 48 H 7.740608 6.970150 6.780664 8.170945 12.014751 41 42 43 44 45 41 H 0.000000 42 H 6.034344 0.000000 43 H 10.423565 7.522702 0.000000 44 H 5.465059 4.165554 9.284425 0.000000 45 H 11.571651 9.171339 2.215342 10.154836 0.000000 46 H 8.520449 8.398807 4.799555 8.140131 4.297844 47 H 13.147920 11.231796 4.669474 11.549560 2.454400 48 H 10.575680 10.629442 6.335627 9.837675 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478931 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8928459051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1687. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 811 242. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 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 -0.000000451 -0.000004014 -0.000001839 2 9 -0.000000189 -0.000003090 -0.000001894 3 9 0.000000191 0.000001977 -0.000002445 4 8 0.000000190 0.000001942 0.000000355 5 7 -0.000000706 -0.000001741 0.000002772 6 7 -0.000000546 -0.000000271 -0.000000763 7 7 0.000000041 0.000000574 0.000003859 8 7 -0.000000579 -0.000002048 0.000004770 9 7 0.000000022 0.000003608 0.000002484 10 6 0.000000030 -0.000000010 0.000000094 11 6 0.000000181 -0.000000605 -0.000002219 12 6 -0.000000026 -0.000002166 0.000001198 13 6 0.000000089 0.000000675 -0.000000999 14 6 0.000000273 0.000001399 -0.000003804 15 6 0.000000285 -0.000001315 -0.000002558 16 6 0.000000047 -0.000000949 -0.000001590 17 6 0.000000060 0.000002666 -0.000000760 18 6 0.000000093 -0.000001481 -0.000000819 19 6 -0.000000226 -0.000000576 -0.000002353 20 6 0.000000388 0.000003080 -0.000001049 21 6 -0.000000240 -0.000002158 0.000004057 22 6 -0.000000271 -0.000003816 -0.000001186 23 6 0.000000451 0.000001535 -0.000001996 24 6 -0.000000063 -0.000000517 -0.000000143 25 6 0.000000167 -0.000000066 0.000005890 26 6 -0.000000084 -0.000001727 0.000000269 27 6 0.000000202 0.000001719 -0.000000154 28 6 -0.000000297 -0.000000764 0.000001121 29 6 0.000000085 0.000002721 0.000000941 30 6 0.000000042 0.000001771 0.000001017 31 6 0.000000463 0.000001885 0.000001687 32 1 -0.000000091 -0.000001743 -0.000003151 33 1 -0.000000327 -0.000001909 0.000001952 34 1 -0.000000383 -0.000003364 0.000000565 35 1 0.000000354 0.000002763 -0.000002998 36 1 0.000000395 0.000002067 -0.000004173 37 1 0.000000306 0.000001094 -0.000005324 38 1 0.000000102 0.000001996 0.000002156 39 1 0.000000412 0.000003849 0.000000127 40 1 0.000000022 -0.000001827 -0.000002787 41 1 0.000000443 0.000004709 -0.000000832 42 1 -0.000000589 -0.000004042 0.000002697 43 1 -0.000000279 -0.000004950 -0.000001083 44 1 -0.000000174 0.000001141 0.000006815 45 1 -0.000000316 -0.000003458 0.000000068 46 1 0.000000309 0.000002688 -0.000000177 47 1 -0.000000142 -0.000001703 0.000001285 48 1 0.000000340 0.000004449 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006815 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000098 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= 3.18D-11 DEPred=-1.63D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 4.26D-05 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00144 0.00226 0.00330 0.00501 0.00523 Eigenvalues --- 0.00720 0.00984 0.01283 0.01451 0.01527 Eigenvalues --- 0.01643 0.01800 0.01896 0.02029 0.02031 Eigenvalues --- 0.02044 0.02112 0.02122 0.02130 0.02156 Eigenvalues --- 0.02172 0.02174 0.02193 0.02208 0.02213 Eigenvalues --- 0.02230 0.02238 0.02257 0.02264 0.02272 Eigenvalues --- 0.02360 0.02453 0.02465 0.02811 0.03725 Eigenvalues --- 0.03904 0.04944 0.05103 0.05195 0.05543 Eigenvalues --- 0.05629 0.05669 0.05914 0.06279 0.06845 Eigenvalues --- 0.07611 0.07897 0.08362 0.09280 0.12729 Eigenvalues --- 0.14476 0.15491 0.15960 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16011 Eigenvalues --- 0.16031 0.16057 0.16155 0.16310 0.17232 Eigenvalues --- 0.17653 0.19166 0.19747 0.21000 0.22048 Eigenvalues --- 0.22520 0.22918 0.23140 0.23472 0.23939 Eigenvalues --- 0.24039 0.24389 0.24562 0.24933 0.25010 Eigenvalues --- 0.25067 0.25261 0.25766 0.26215 0.27124 Eigenvalues --- 0.27460 0.28281 0.29320 0.29891 0.30982 Eigenvalues --- 0.32207 0.32780 0.33559 0.33803 0.34327 Eigenvalues --- 0.34437 0.34510 0.34557 0.34835 0.35241 Eigenvalues --- 0.35318 0.35376 0.35414 0.35541 0.35581 Eigenvalues --- 0.35655 0.35785 0.35895 0.35987 0.36241 Eigenvalues --- 0.36647 0.41136 0.41477 0.41844 0.42251 Eigenvalues --- 0.42860 0.43303 0.44839 0.45238 0.45764 Eigenvalues --- 0.46112 0.46670 0.46882 0.47142 0.47423 Eigenvalues --- 0.47913 0.48095 0.48749 0.49883 0.51327 Eigenvalues --- 0.52133 0.52969 0.54625 0.55385 0.59231 Eigenvalues --- 0.62451 0.65632 1.22246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.27024865D-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= 1.43510954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 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0.00000 0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.356678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455941 2.590362 2 9 0 -3.561572 -1.046950 1.719176 3 9 0 -6.947935 -0.992622 -1.521488 4 8 0 -0.807801 0.398211 -1.194848 5 7 0 -2.256831 1.996804 0.866947 6 7 0 1.600805 -1.023289 0.196114 7 7 0 -2.030683 2.790708 -0.215277 8 7 0 -3.938345 3.410133 0.846294 9 7 0 8.794324 0.587320 -1.735612 10 6 0 -1.523858 -0.145794 -0.105926 11 6 0 -0.842226 -1.500989 0.250489 12 6 0 -1.428108 0.829448 1.089834 13 6 0 -2.985930 -0.386777 -0.484956 14 6 0 -0.760060 -2.410778 -0.970472 15 6 0 0.517371 -1.309117 0.857997 16 6 0 -3.939319 -0.824075 0.434983 17 6 0 -3.439385 -0.163217 -1.786862 18 6 0 2.690225 -0.895028 1.030100 19 6 0 -5.271880 -1.034884 0.121649 20 6 0 -4.766077 -0.362091 -2.155125 21 6 0 -3.400022 2.371756 1.469681 22 6 0 2.418202 -1.093299 2.365018 23 6 0 -5.660569 -0.795966 -1.188537 24 6 0 3.998457 -0.576513 0.455631 25 6 0 -3.068482 3.618064 -0.172467 26 6 0 5.138326 -0.426446 1.262524 27 6 0 4.131982 -0.414881 -0.932695 28 6 0 6.369664 -0.127675 0.707285 29 6 0 5.358966 -0.116113 -1.500424 30 6 0 6.491018 0.029986 -0.683470 31 6 0 7.755528 0.336220 -1.260679 32 1 0 -1.480883 -1.969967 1.007515 33 1 0 -0.388188 1.150040 1.199653 34 1 0 -1.755126 0.369010 2.022894 35 1 0 -0.120128 -1.965629 -1.733744 36 1 0 -1.752179 -2.572916 -1.399448 37 1 0 -0.343164 -3.381815 -0.694609 38 1 0 -1.067720 1.334342 -1.263674 39 1 0 -2.718097 0.171422 -2.524742 40 1 0 -5.976001 -1.370105 0.872778 41 1 0 -5.106200 -0.186370 -3.168922 42 1 0 -3.783641 1.870498 2.347727 43 1 0 3.092395 -1.056873 3.208858 44 1 0 -3.189178 4.403573 -0.905269 45 1 0 5.064199 -0.543781 2.339114 46 1 0 3.253754 -0.528282 -1.558771 47 1 0 7.242958 -0.014377 1.340704 48 1 0 5.451031 0.005846 -2.574534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429375 0.000000 3 F 8.750131 4.687463 0.000000 4 O 4.497768 4.261840 6.304154 0.000000 5 N 4.899474 3.419515 6.053738 2.984324 0.000000 6 N 2.573565 5.382417 8.719636 3.123591 4.944930 7 N 5.805567 4.562165 6.340279 2.859902 1.361115 8 N 6.986667 4.557353 5.835089 4.799816 2.196682 9 N 9.349197 12.933467 15.822793 9.619199 11.440629 10 C 3.769817 2.880167 5.669352 1.412243 2.464642 11 C 2.837344 3.123785 6.377932 2.386870 3.823047 12 C 3.503011 2.910088 6.372396 2.406350 1.448855 13 C 4.964629 2.371790 4.139919 2.421652 2.835610 14 C 3.988467 4.116152 6.372173 2.818340 5.004319 15 C 1.755699 4.177097 7.841742 2.980809 4.315714 16 C 5.210293 1.357025 3.592764 3.735872 3.312812 17 C 6.203444 3.617765 3.615005 2.755162 3.620336 18 C 2.543061 6.291492 9.970669 4.342700 5.732597 19 C 6.532942 2.340383 2.347519 4.869798 4.340176 20 C 7.367197 4.114617 2.357874 4.143446 4.581880 21 C 5.764501 3.431603 5.731825 4.208825 1.345646 22 C 1.710367 6.014729 10.140986 5.030342 5.800767 23 C 7.480963 3.594937 1.344188 4.997545 4.859013 24 C 3.975581 7.679316 11.131291 5.174387 6.776413 25 C 6.931898 5.058044 6.174823 4.064898 2.089891 26 C 4.687793 8.733944 12.415675 6.486537 7.792109 27 C 4.985242 8.162273 11.110582 5.013113 7.062002 28 C 6.062704 10.024891 13.530485 7.443835 8.885681 29 C 6.297772 9.529338 12.338092 6.195718 8.250408 30 C 6.763713 10.391682 13.503831 7.325971 9.099287 31 C 8.182423 11.784288 14.765692 8.563806 10.369747 32 H 2.792861 2.384888 6.102435 3.303288 4.044394 33 H 3.169874 3.894488 7.417943 2.544594 2.078347 34 H 3.160427 2.315261 6.432880 3.354421 2.058552 35 H 4.442499 4.960863 6.900054 2.520128 5.199035 36 H 4.846363 3.915137 5.432136 3.124310 5.125775 37 H 3.965019 4.651463 7.072126 3.841188 5.918625 38 H 5.097753 4.559303 6.329151 0.973979 2.528317 39 H 6.397152 4.495188 4.500338 2.338650 3.879219 40 H 6.953983 2.578815 2.611447 5.840575 5.016806 41 H 8.319659 5.198074 2.599244 4.766019 5.401239 42 H 5.637974 2.992640 5.760298 4.855213 2.130683 43 H 2.443894 6.818689 11.099032 6.059820 6.589667 44 H 7.884479 6.060907 6.605066 4.668804 3.130903 45 H 4.405024 8.662646 12.625255 6.917848 7.887923 46 H 4.927960 7.580411 10.212319 4.181753 6.528914 47 H 6.755946 10.860356 14.509671 8.450679 9.721897 48 H 7.127423 10.038493 12.483598 6.421095 8.672880 6 7 8 9 10 6 N 0.000000 7 N 5.282378 0.000000 8 N 7.124615 2.269316 0.000000 9 N 7.620521 11.151103 13.294938 0.000000 10 C 3.259562 2.981924 4.402396 10.471781 0.000000 11 C 2.489891 4.477503 5.836099 10.058267 1.558271 12 C 3.661377 2.431656 3.608398 10.608482 1.545998 13 C 4.680507 3.328909 4.134712 11.886437 1.529507 14 C 2.976530 5.407426 6.876419 10.042922 2.541845 15 C 1.301390 4.945003 6.490367 8.878695 2.539505 16 C 5.548849 4.139129 4.254138 12.994199 2.566535 17 C 5.484108 3.630426 4.466688 12.256817 2.548548 18 C 1.377976 6.117399 7.906081 6.863421 4.428363 19 C 6.873099 5.025340 4.696978 14.280724 3.858749 20 C 6.819289 4.602775 4.891148 13.600068 3.841613 21 C 6.177101 2.211265 1.325378 12.734214 3.512918 22 C 2.318875 6.444844 7.936820 7.764958 4.747964 23 C 7.395707 5.194953 4.979745 14.531232 4.325176 24 C 2.452691 6.938214 8.890376 5.399666 5.567479 25 C 6.593956 1.327923 1.355644 12.343217 4.069020 26 C 3.742660 7.995540 9.862988 4.835583 6.807063 27 C 2.837468 6.983475 9.106355 4.835961 5.722279 28 C 4.879082 8.940577 10.899104 3.515386 7.935322 29 C 4.221964 8.044136 10.216726 3.514515 7.022732 30 C 5.079098 8.969959 11.069651 2.592845 8.037579 31 C 6.469244 10.143337 12.273342 1.169492 9.363374 32 H 3.324360 4.945859 5.916974 10.938206 2.137570 33 H 3.112321 2.718751 4.223327 9.656654 2.161821 34 H 4.066681 3.309073 3.924189 11.201113 2.202358 35 H 2.752085 5.345905 7.080550 9.272811 2.816389 36 H 4.023639 5.499844 6.754225 11.014937 2.759756 37 H 3.183560 6.416971 7.837746 10.016557 3.494627 38 H 3.848432 2.036525 4.123271 9.901549 1.933712 39 H 5.242453 3.559048 4.831370 11.546928 2.716156 40 H 7.614864 5.836246 5.196482 15.126061 4.719998 41 H 7.550352 5.200559 5.515494 13.995626 4.713466 42 H 6.480409 3.238617 2.156087 13.286287 3.897752 43 H 3.361932 7.264606 8.658357 7.724192 5.755662 44 H 7.321735 2.102269 2.148522 12.603871 4.910090 45 H 4.100911 8.245064 9.945237 5.638849 7.038402 46 H 2.461076 6.383255 8.545276 5.654534 5.008256 47 H 5.844816 9.812746 11.704411 3.497499 8.886342 48 H 4.853849 8.324518 10.557065 3.495641 7.400412 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527049 0.000000 14 C 1.524865 3.897463 3.047426 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077199 1.395159 3.821076 4.502921 17 C 3.561695 3.647740 1.396625 3.591212 4.895333 18 C 3.667859 4.465204 5.896816 4.266644 2.218644 19 C 4.455972 4.380378 2.452261 4.841729 5.842333 20 C 4.741379 4.805369 2.441106 4.652816 6.155534 21 C 4.798636 2.532083 3.406110 5.983008 5.410079 22 C 3.907408 4.485215 6.150298 4.791930 2.435333 23 C 5.077822 5.074118 2.795738 5.164316 6.528290 24 C 4.932439 5.641502 7.049990 5.295449 3.580023 25 C 5.598197 3.472839 4.017862 6.504810 6.180398 26 C 6.160021 6.687686 8.310162 6.611716 4.721861 27 C 5.227074 6.045955 7.132036 5.283664 4.131785 28 C 7.355679 7.865601 9.434814 7.672053 5.972257 29 C 6.590779 7.325837 8.410810 6.556585 5.516017 30 C 7.549346 8.154526 9.488184 7.656228 6.312984 31 C 8.920781 9.492489 10.793673 8.952399 7.719250 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456584 4.186544 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055706 35 H 2.162059 4.182805 3.502151 1.090987 2.748552 36 H 2.167795 4.228195 2.671637 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728954 38 H 3.222210 2.433885 2.692245 3.769156 3.741908 39 H 3.744030 3.893871 2.131677 3.594081 4.909498 40 H 5.173009 5.056529 3.427959 5.629087 6.493676 41 H 5.621571 5.718151 3.426278 5.354447 7.007224 42 H 4.941382 2.866115 3.708871 6.203371 5.552292 43 H 4.942714 5.336986 7.144181 5.843052 3.495843 44 H 6.458159 4.456026 4.813048 7.234655 7.034375 45 H 6.337544 6.752519 8.532561 6.954210 4.842839 46 H 4.582209 5.547826 6.332990 4.472201 3.733398 47 H 8.292695 8.715639 10.397205 8.667905 6.866067 48 H 7.060907 7.837631 8.700736 6.854979 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656580 6.785495 0.000000 19 C 1.385041 2.785725 8.014983 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402173 4.127071 6.925043 4.114152 4.741229 22 C 6.649481 7.239785 1.376703 8.010836 8.519403 23 C 2.366285 2.385796 8.641059 1.387353 1.386598 24 C 7.941663 7.779530 1.463878 9.287669 9.147627 25 C 4.567270 4.128187 7.414639 5.156685 4.759664 26 C 9.123956 9.107424 2.503356 10.490195 10.477675 27 C 8.196578 7.623551 2.482292 9.483073 8.981792 28 C 10.336066 10.121239 3.772442 11.691517 11.500134 29 C 9.523924 8.803138 3.759314 10.793061 10.149169 30 C 10.524842 9.993383 4.270598 11.838410 11.359651 31 C 11.873963 11.218394 5.693939 13.172096 12.572918 32 H 2.772142 3.861168 4.307452 4.003848 4.835293 33 H 4.134294 4.466959 3.699686 5.457695 5.719002 34 H 2.952221 4.199314 4.727005 4.237123 5.201555 35 H 4.537923 3.777429 4.084496 5.554216 4.932924 36 H 3.347711 2.967053 5.334132 4.131293 3.813447 37 H 4.555255 4.597714 4.284878 5.519656 5.551036 38 H 3.973699 2.853279 4.934940 5.020689 4.165383 39 H 3.352964 1.084760 6.559281 3.870448 2.148366 40 H 2.153575 3.868422 8.680664 1.082753 3.412947 41 H 3.841407 2.165386 8.883592 3.402247 1.083672 42 H 3.308103 4.620535 7.162067 3.951142 5.121066 43 H 7.562644 8.271638 2.221467 8.915853 9.539948 44 H 5.448605 4.657830 8.147895 5.913462 5.173037 45 H 9.206934 9.459358 2.733614 10.582669 10.810436 46 H 7.470131 6.706967 2.674757 8.704418 8.043690 47 H 11.248079 11.131769 4.647516 12.615416 12.512340 48 H 9.895689 8.926842 4.628933 11.105556 10.232331 21 22 23 24 25 21 C 0.000000 22 C 6.830811 0.000000 23 C 4.712818 8.830781 0.000000 24 C 8.028579 2.531804 9.800419 0.000000 25 C 2.088026 7.664169 5.218714 8.242003 0.000000 26 C 8.987560 3.009860 11.079728 1.404598 9.261153 27 C 8.382592 3.777857 9.803302 1.404067 8.287899 28 C 10.113120 4.392558 12.197018 2.426399 10.192308 29 C 9.577625 4.954253 11.044891 2.426748 9.312864 30 C 10.390025 5.209882 12.190092 2.806822 10.223476 31 C 11.663815 6.608801 13.463977 4.230175 11.362829 32 H 4.769408 4.220690 4.865254 5.680621 5.927809 33 H 3.261388 3.777099 6.106422 4.772548 3.893306 34 H 2.650042 4.435320 5.188732 6.037718 4.135320 35 H 6.311303 4.899381 5.688747 4.866801 6.504461 36 H 5.949544 5.809695 4.298551 6.363706 6.447199 37 H 6.865284 4.714209 5.933411 5.295512 7.529827 38 H 3.739932 5.586815 5.063409 5.680979 3.226325 39 H 4.611064 7.203530 3.373339 7.386077 4.187518 40 H 4.581865 8.530302 2.162904 10.014670 5.867541 41 H 5.565221 9.384222 2.144960 9.807363 5.254022 42 H 1.081383 6.873664 4.810203 8.374302 3.149098 43 H 7.545311 1.080707 9.798955 2.938018 8.440664 44 H 3.132590 8.506062 5.763959 8.849599 1.081014 45 H 8.994405 2.702581 11.292855 2.164344 9.474677 46 H 7.864762 4.051359 8.926022 2.148192 7.686657 47 H 10.907947 5.048917 13.172279 3.409713 11.036762 48 H 10.014707 5.899606 11.226377 3.410428 9.560343 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138971 8.069403 7.517317 8.391093 33 H 5.747314 5.237158 6.895184 6.474824 7.219706 34 H 6.980730 6.633855 8.245590 7.953579 8.685518 35 H 6.244842 4.596405 7.173152 5.787540 6.985185 36 H 7.692366 6.284770 8.739672 7.524258 8.673985 37 H 6.527734 5.374600 7.590574 6.620305 7.638492 38 H 6.927990 5.496019 7.831785 6.592584 7.692366 39 H 8.742094 7.057049 9.650019 8.146831 9.392448 40 H 11.161123 10.312299 12.409129 11.648436 12.641548 41 H 11.164482 9.507730 12.112963 10.597571 11.862535 42 H 9.276589 8.867988 10.477278 10.116430 10.869418 43 H 2.893352 4.318027 4.226319 5.310339 5.280352 44 H 9.867914 8.764566 10.700654 9.687752 10.624671 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786444 0.000000 33 H 8.546089 3.311395 0.000000 34 H 10.061583 2.564569 1.776585 0.000000 35 H 8.218775 3.060420 4.287665 4.715515 0.000000 36 H 9.943783 2.496121 4.740907 4.513021 1.773172 37 H 8.929336 2.486955 4.912023 4.842225 1.770630 38 H 8.879524 4.030813 2.561974 3.493697 3.465357 39 H 10.550916 4.311969 4.500809 4.652670 3.455735 40 H 14.000645 4.536968 6.138537 4.707767 6.437379 41 H 13.013013 5.810917 6.567349 6.204280 5.485107 42 H 12.187166 4.674188 3.655986 2.544574 6.692952 43 H 6.607743 5.156987 4.584957 5.190194 5.964516 44 H 11.681449 6.870154 4.781392 5.187325 7.118439 45 H 4.579974 6.829734 5.822021 6.887407 6.744411 46 H 4.593712 5.575039 4.867177 6.222728 3.671466 47 H 2.674480 8.946550 7.720762 9.032048 8.214296 48 H 2.673212 8.048997 7.046287 8.555521 5.969210 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969078 4.805304 0.000000 39 H 3.119403 4.649213 2.380424 0.000000 40 H 4.944739 6.183246 5.997473 4.953119 0.000000 41 H 4.480635 6.246567 4.717187 2.499203 4.300363 42 H 6.157279 6.977068 4.550374 5.269079 4.181319 43 H 6.856002 5.696093 6.559573 8.254980 9.369696 44 H 7.140069 8.291950 3.748229 4.555844 6.653059 45 H 8.034753 6.818907 7.355804 9.205039 11.167765 46 H 5.409739 4.671964 4.715038 6.089802 9.581726 47 H 9.745104 8.545841 8.813013 10.686385 13.296535 48 H 7.740613 6.970156 6.780662 8.170958 12.014753 41 42 43 44 45 41 H 0.000000 42 H 6.034342 0.000000 43 H 10.423569 7.522694 0.000000 44 H 5.465041 4.165554 9.284431 0.000000 45 H 11.571656 9.171319 2.215340 10.154829 0.000000 46 H 8.520464 8.398798 4.799555 8.140124 4.297844 47 H 13.147928 11.231773 4.669472 11.549551 2.454400 48 H 10.575697 10.629429 6.335626 9.837665 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935734 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8932871522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3515. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1297 814. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000232 -0.000004346 -0.000001817 2 9 -0.000000250 -0.000002997 -0.000002026 3 9 0.000000120 0.000001919 -0.000002491 4 8 0.000000289 0.000001738 0.000000635 5 7 -0.000000262 -0.000001638 0.000003534 6 7 -0.000000115 -0.000000427 -0.000001084 7 7 -0.000000558 0.000000237 0.000004572 8 7 -0.000000085 -0.000001290 0.000005141 9 7 0.000000151 0.000003003 0.000002388 10 6 -0.000000189 0.000000023 -0.000000087 11 6 0.000000121 -0.000000502 -0.000002386 12 6 0.000000011 -0.000001869 0.000001282 13 6 0.000000079 0.000000466 -0.000000991 14 6 0.000000273 0.000001537 -0.000003767 15 6 0.000000068 -0.000001057 -0.000002235 16 6 0.000000106 -0.000001002 -0.000001747 17 6 0.000000284 0.000002579 -0.000000554 18 6 0.000000087 -0.000001455 -0.000000804 19 6 -0.000000146 -0.000000585 -0.000002348 20 6 0.000000329 0.000003117 -0.000001091 21 6 -0.000000195 -0.000002962 0.000003131 22 6 -0.000000452 -0.000003560 -0.000001264 23 6 0.000000416 0.000001577 -0.000001768 24 6 -0.000000114 -0.000000539 -0.000000179 25 6 -0.000000384 0.000000219 0.000005165 26 6 -0.000000226 -0.000001696 0.000000165 27 6 0.000000092 0.000001700 0.000000238 28 6 -0.000000175 -0.000000835 0.000000961 29 6 0.000000192 0.000002674 0.000000785 30 6 0.000000051 0.000001219 0.000001146 31 6 0.000000393 0.000003135 0.000001822 32 1 -0.000000034 -0.000001725 -0.000003215 33 1 -0.000000223 -0.000001964 0.000002020 34 1 -0.000000340 -0.000003405 0.000000490 35 1 0.000000346 0.000002737 -0.000002985 36 1 0.000000330 0.000002087 -0.000004202 37 1 0.000000327 0.000001034 -0.000005303 38 1 0.000000082 0.000001913 0.000002216 39 1 0.000000349 0.000003823 0.000000079 40 1 -0.000000011 -0.000001810 -0.000002861 41 1 0.000000437 0.000004717 -0.000000844 42 1 -0.000000492 -0.000004060 0.000002583 43 1 -0.000000391 -0.000004965 -0.000001096 44 1 -0.000000203 0.000001289 0.000006758 45 1 -0.000000321 -0.000003454 0.000000060 46 1 0.000000242 0.000002679 -0.000000193 47 1 -0.000000167 -0.000001716 0.000001197 48 1 0.000000390 0.000004437 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000520 RMS 0.000000085 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= -3.73D-11 DEPred=-1.36D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 3.53D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00318 0.00498 0.00520 Eigenvalues --- 0.00722 0.00990 0.01285 0.01436 0.01528 Eigenvalues --- 0.01637 0.01800 0.01895 0.02028 0.02033 Eigenvalues --- 0.02045 0.02112 0.02122 0.02130 0.02157 Eigenvalues --- 0.02172 0.02174 0.02193 0.02208 0.02213 Eigenvalues --- 0.02230 0.02237 0.02257 0.02264 0.02272 Eigenvalues --- 0.02360 0.02449 0.02465 0.02819 0.03741 Eigenvalues --- 0.03921 0.04945 0.05112 0.05234 0.05553 Eigenvalues --- 0.05629 0.05669 0.05916 0.06304 0.06831 Eigenvalues --- 0.07614 0.07913 0.08346 0.09266 0.12740 Eigenvalues --- 0.14500 0.15460 0.15924 0.15986 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16021 0.16049 0.16135 0.16332 0.17262 Eigenvalues --- 0.17656 0.19134 0.19625 0.21008 0.22037 Eigenvalues --- 0.22524 0.22885 0.23160 0.23467 0.23923 Eigenvalues --- 0.24015 0.24394 0.24569 0.24911 0.24995 Eigenvalues --- 0.25058 0.25279 0.25763 0.26207 0.27093 Eigenvalues --- 0.27424 0.28300 0.29278 0.29871 0.30892 Eigenvalues --- 0.32218 0.32819 0.33669 0.33826 0.34316 Eigenvalues --- 0.34441 0.34514 0.34560 0.34841 0.35234 Eigenvalues --- 0.35310 0.35376 0.35409 0.35543 0.35583 Eigenvalues --- 0.35652 0.35775 0.35882 0.35980 0.36302 Eigenvalues --- 0.36713 0.41291 0.41470 0.41919 0.42254 Eigenvalues --- 0.42835 0.43403 0.44872 0.45241 0.45846 Eigenvalues --- 0.46125 0.46681 0.46906 0.47173 0.47424 Eigenvalues --- 0.47916 0.48136 0.48771 0.50002 0.51313 Eigenvalues --- 0.52176 0.52992 0.54613 0.55400 0.59151 Eigenvalues --- 0.62727 0.65611 1.22188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.81043002D-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= 1.43126990D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 -0.00000 0.00000 -0.00000 -0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93247 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89805 -0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11314 0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 A44 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08206 -0.00000 0.00000 -0.00000 -0.00000 2.08206 A47 2.19992 0.00000 0.00000 0.00000 0.00000 2.19992 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10408 0.00000 0.00000 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2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A84 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 A85 3.14216 0.00000 0.00000 0.00001 0.00001 3.14217 D1 0.00801 0.00000 0.00000 0.00001 0.00001 0.00801 D2 -3.12958 0.00000 0.00000 0.00000 0.00000 -3.12958 D3 -0.00649 -0.00000 0.00000 -0.00001 -0.00001 -0.00649 D4 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13635 D5 -2.87979 -0.00000 0.00000 -0.00000 -0.00000 -2.87979 D6 -0.80471 -0.00000 0.00000 -0.00000 -0.00000 -0.80471 D7 1.31819 0.00000 0.00000 0.00000 0.00000 1.31819 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01587 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04828 0.00000 0.00000 0.00000 0.00000 1.04828 D12 3.10294 -0.00000 0.00000 0.00000 0.00000 3.10294 D13 1.91572 -0.00000 0.00000 0.00000 0.00000 1.91572 D14 -2.28190 0.00000 0.00000 0.00000 0.00000 -2.28189 D15 -0.22723 -0.00000 0.00000 0.00000 0.00000 -0.22723 D16 -0.02264 -0.00000 0.00000 -0.00000 -0.00000 -0.02265 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -2.99076 -0.00000 0.00000 -0.00001 -0.00001 -2.99076 D19 0.16097 -0.00000 0.00000 -0.00000 -0.00000 0.16097 D20 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00708 D21 3.13032 -0.00000 0.00000 -0.00000 -0.00000 3.13032 D22 0.00192 0.00000 0.00000 0.00000 0.00000 0.00193 D23 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D24 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.12839 -0.00000 0.00000 -0.00000 -0.00000 3.12839 D26 0.01824 0.00000 0.00000 0.00001 0.00001 0.01824 D27 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D30 -0.95090 -0.00000 0.00000 -0.00000 -0.00000 -0.95090 D31 1.21867 -0.00000 0.00000 -0.00000 -0.00000 1.21867 D32 -3.01912 -0.00000 0.00000 -0.00000 -0.00000 -3.01913 D33 -3.01031 0.00000 0.00000 -0.00000 -0.00000 -3.01031 D34 -0.84074 0.00000 0.00000 -0.00000 -0.00000 -0.84075 D35 1.20465 0.00000 0.00000 -0.00000 -0.00000 1.20465 D36 1.14564 -0.00000 0.00000 -0.00000 -0.00000 1.14563 D37 -2.96798 -0.00000 0.00000 -0.00000 -0.00000 -2.96799 D38 -0.92259 -0.00000 0.00000 -0.00000 -0.00000 -0.92260 D39 1.28117 0.00000 0.00000 0.00000 0.00000 1.28117 D40 -0.80546 0.00000 0.00000 -0.00000 -0.00000 -0.80546 D41 -2.90709 0.00000 0.00000 0.00000 0.00000 -2.90709 D42 -2.96371 -0.00000 0.00000 -0.00000 -0.00000 -2.96371 D43 1.23285 -0.00000 0.00000 -0.00000 -0.00000 1.23284 D44 -0.86878 -0.00000 0.00000 -0.00000 -0.00000 -0.86879 D45 -0.84436 -0.00000 0.00000 -0.00000 -0.00000 -0.84436 D46 -2.93099 -0.00000 0.00000 -0.00000 -0.00000 -2.93099 D47 1.25057 -0.00000 0.00000 -0.00000 -0.00000 1.25057 D48 -3.05519 -0.00000 0.00000 0.00000 0.00000 -3.05518 D49 0.07529 -0.00000 0.00000 0.00000 0.00000 0.07530 D50 1.17360 0.00000 0.00000 0.00000 0.00000 1.17360 D51 -1.97911 0.00000 0.00000 0.00001 0.00001 -1.97911 D52 -0.95004 0.00000 0.00000 0.00000 0.00000 -0.95003 D53 2.18044 0.00000 0.00000 0.00000 0.00000 2.18045 D54 1.11703 -0.00000 0.00000 -0.00000 -0.00000 1.11703 D55 -0.98169 -0.00000 0.00000 -0.00000 -0.00000 -0.98169 D56 -3.07460 -0.00000 0.00000 -0.00000 -0.00000 -3.07460 D57 -1.06833 -0.00000 0.00000 -0.00000 -0.00000 -1.06834 D58 3.11613 0.00000 0.00000 -0.00000 -0.00000 3.11613 D59 1.02322 0.00000 0.00000 -0.00000 -0.00000 1.02322 D60 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13240 D61 1.05207 -0.00000 0.00000 -0.00000 -0.00000 1.05206 D62 -1.04084 -0.00000 0.00000 -0.00000 -0.00000 -1.04085 D63 1.78022 0.00000 0.00000 -0.00000 -0.00000 1.78022 D64 -1.35689 -0.00000 0.00000 -0.00000 -0.00000 -1.35689 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-0.00000 0.00000 -0.00000 -0.00000 3.13657 D84 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D85 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13272 -0.00000 0.00000 -0.00000 -0.00000 3.13272 D87 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D88 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13425 D90 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D91 -0.01188 -0.00000 0.00000 -0.00000 -0.00000 -0.01188 D92 3.12931 -0.00000 0.00000 -0.00000 -0.00000 3.12930 D93 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D94 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D95 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D99 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D102 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.063807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455938 2.590365 2 9 0 -3.561580 -1.046948 1.719174 3 9 0 -6.947929 -0.992632 -1.521505 4 8 0 -0.807800 0.398216 -1.194841 5 7 0 -2.256836 1.996805 0.866955 6 7 0 1.600806 -1.023288 0.196115 7 7 0 -2.030687 2.790712 -0.215267 8 7 0 -3.938345 3.410140 0.846307 9 7 0 8.794326 0.587300 -1.735624 10 6 0 -1.523859 -0.145792 -0.105922 11 6 0 -0.842226 -1.500987 0.250492 12 6 0 -1.428113 0.829449 1.089840 13 6 0 -2.985929 -0.386778 -0.484957 14 6 0 -0.760060 -2.410774 -0.970470 15 6 0 0.517372 -1.309113 0.857999 16 6 0 -3.939322 -0.824076 0.434979 17 6 0 -3.439379 -0.163221 -1.786866 18 6 0 2.690225 -0.895024 1.030101 19 6 0 -5.271882 -1.034889 0.121640 20 6 0 -4.766070 -0.362098 -2.155133 21 6 0 -3.400028 2.371758 1.469688 22 6 0 2.418203 -1.093291 2.365019 23 6 0 -5.660564 -0.795973 -1.188549 24 6 0 3.998457 -0.576512 0.455630 25 6 0 -3.068484 3.618072 -0.172455 26 6 0 5.138326 -0.426440 1.262521 27 6 0 4.131982 -0.414888 -0.932697 28 6 0 6.369665 -0.127672 0.707280 29 6 0 5.358966 -0.116123 -1.500428 30 6 0 6.491018 0.029982 -0.683475 31 6 0 7.755528 0.336215 -1.260686 32 1 0 -1.480882 -1.969965 1.007518 33 1 0 -0.388194 1.150041 1.199663 34 1 0 -1.755133 0.369008 2.022898 35 1 0 -0.120131 -1.965623 -1.733743 36 1 0 -1.752180 -2.572915 -1.399444 37 1 0 -0.343162 -3.381811 -0.694609 38 1 0 -1.067721 1.334345 -1.263666 39 1 0 -2.718089 0.171418 -2.524742 40 1 0 -5.976005 -1.370110 0.872766 41 1 0 -5.106188 -0.186379 -3.168932 42 1 0 -3.783648 1.870496 2.347732 43 1 0 3.092396 -1.056863 3.208858 44 1 0 -3.189176 4.403584 -0.905253 45 1 0 5.064200 -0.543769 2.339112 46 1 0 3.253754 -0.528293 -1.558773 47 1 0 7.242959 -0.014370 1.340699 48 1 0 5.451031 0.005831 -2.574539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429385 0.000000 3 F 8.750136 4.687463 0.000000 4 O 4.497764 4.261841 6.304154 0.000000 5 N 4.899475 3.419513 6.053745 2.984325 0.000000 6 N 2.573565 5.382425 8.719635 3.123589 4.944936 7 N 5.805567 4.562163 6.340286 2.859905 1.361115 8 N 6.986669 4.557355 5.835112 4.799822 2.196683 9 N 9.349198 12.933476 15.822788 9.619200 11.440643 10 C 3.769817 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123790 6.377931 2.386869 3.823048 12 C 3.503011 2.910088 6.372400 2.406349 1.448855 13 C 4.964631 2.371790 4.139919 2.421652 2.835614 14 C 3.988467 4.116154 6.372165 2.818340 5.004320 15 C 1.755700 4.177105 7.841742 2.980806 4.315716 16 C 5.210299 1.357026 3.592764 3.735872 3.312814 17 C 6.203444 3.617764 3.615005 2.755162 3.620343 18 C 2.543061 6.291500 9.970669 4.342696 5.732601 19 C 6.532949 2.340383 2.347519 4.869798 4.340180 20 C 7.367198 4.114617 2.357874 4.143446 4.581888 21 C 5.764504 3.431602 5.731837 4.208827 1.345646 22 C 1.710367 6.014738 10.140987 5.030336 5.800766 23 C 7.480967 3.594937 1.344188 4.997545 4.859019 24 C 3.975581 7.679324 11.131289 5.174384 6.776419 25 C 6.931899 5.058044 6.174838 4.064903 2.089892 26 C 4.687793 8.733953 12.415673 6.486532 7.792113 27 C 4.985242 8.162281 11.110577 5.013113 7.062012 28 C 6.062704 10.024900 13.530482 7.443831 8.885686 29 C 6.297772 9.529345 12.338087 6.195718 8.250419 30 C 6.763713 10.391691 13.503827 7.325970 9.099296 31 C 8.182424 11.784296 14.765687 8.563805 10.369756 32 H 2.792861 2.384894 6.102438 3.303287 4.044395 33 H 3.169871 3.894487 7.417946 2.544594 2.078348 34 H 3.160431 2.315260 6.432883 3.354421 2.058552 35 H 4.442501 4.960864 6.900042 2.520126 5.199036 36 H 4.846362 3.915135 5.432127 3.124313 5.125776 37 H 3.965020 4.651468 7.072120 3.841187 5.918627 38 H 5.097750 4.559301 6.329151 0.973979 2.528318 39 H 6.397149 4.495188 4.500338 2.338650 3.879227 40 H 6.953992 2.578815 2.611448 5.840575 5.016808 41 H 8.319658 5.198073 2.599244 4.766018 5.401248 42 H 5.637979 2.992637 5.760310 4.855214 2.130683 43 H 2.443893 6.818699 11.099035 6.059813 6.589665 44 H 7.884479 6.060908 6.605084 4.668811 3.130905 45 H 4.405025 8.662655 12.625256 6.917842 7.887924 46 H 4.927959 7.580417 10.212313 4.181756 6.528926 47 H 6.755947 10.860365 14.509669 8.450674 9.721901 48 H 7.127423 10.038500 12.483590 6.421098 8.672893 6 7 8 9 10 6 N 0.000000 7 N 5.282383 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620521 11.151117 13.294950 0.000000 10 C 3.259564 2.981927 4.402401 10.471786 0.000000 11 C 2.489891 4.477505 5.836104 10.058267 1.558271 12 C 3.661383 2.431656 3.608399 10.608493 1.545998 13 C 4.680507 3.328913 4.134724 11.886438 1.529507 14 C 2.976529 5.407428 6.876425 10.042918 2.541845 15 C 1.301390 4.945004 6.490370 8.878695 2.539505 16 C 5.548852 4.139130 4.254149 12.994202 2.566536 17 C 5.484104 3.630435 4.466708 12.256812 2.548547 18 C 1.377976 6.117401 7.906084 6.863422 4.428363 19 C 6.873101 5.025343 4.696993 14.280725 3.858750 20 C 6.819285 4.602783 4.891171 13.600062 3.841613 21 C 6.177108 2.211264 1.325379 12.734228 3.512921 22 C 2.318875 6.444841 7.936818 7.764960 4.747963 23 C 7.395706 5.194959 4.979765 14.531228 4.325176 24 C 2.452690 6.938219 8.890380 5.399667 5.567480 25 C 6.593961 1.327923 1.355644 12.343230 4.069025 26 C 3.742660 7.995541 9.862989 4.835584 6.807063 27 C 2.837468 6.983485 9.106365 4.835961 5.722282 28 C 4.879081 8.940580 10.899106 3.515387 7.935323 29 C 4.221964 8.044147 10.216736 3.514515 7.022735 30 C 5.079098 8.969967 11.069658 2.592845 8.037582 31 C 6.469244 10.143345 12.273349 1.169492 9.363377 32 H 3.324360 4.945860 5.916980 10.938205 2.137570 33 H 3.112328 2.718752 4.223326 9.656669 2.161821 34 H 4.066688 3.309073 3.924190 11.201126 2.202358 35 H 2.752085 5.345907 7.080554 9.272808 2.816388 36 H 4.023638 5.499848 6.754233 11.014933 2.759756 37 H 3.183556 6.416973 7.837752 10.016548 3.494627 38 H 3.848432 2.036528 4.123275 9.901555 1.933712 39 H 5.242446 3.559059 4.831389 11.546920 2.716156 40 H 7.614867 5.836248 5.196494 15.126064 4.719999 41 H 7.550346 5.200569 5.515519 13.995615 4.713466 42 H 6.480416 3.238616 2.156087 13.286302 3.897753 43 H 3.361932 7.264602 8.658353 7.724194 5.755660 44 H 7.321740 2.102269 2.148522 12.603883 4.910095 45 H 4.100911 8.245061 9.945234 5.638850 7.038402 46 H 2.461075 6.383269 8.545289 5.654535 5.008260 47 H 5.844816 9.812747 11.704412 3.497500 8.886342 48 H 4.853849 8.324532 10.557078 3.495641 7.400416 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527051 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501462 2.900363 3.863593 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821074 4.502925 17 C 3.561692 3.647742 1.396625 3.591204 4.895330 18 C 3.667859 4.465208 5.896817 4.266643 2.218644 19 C 4.455973 4.380380 2.452261 4.841725 5.842335 20 C 4.741377 4.805372 2.441106 4.652807 6.155531 21 C 4.798639 2.532084 3.406117 5.983010 5.410082 22 C 3.907407 4.485215 6.150298 4.791930 2.435332 23 C 5.077821 5.074121 2.795739 5.164309 6.528290 24 C 4.932438 5.641508 7.049990 5.295447 3.580022 25 C 5.598202 3.472841 4.017872 6.504816 6.180400 26 C 6.160021 6.687690 8.310162 6.611716 4.721861 27 C 5.227073 6.045965 7.132036 5.283660 4.131784 28 C 7.355679 7.865607 9.434814 7.672051 5.972257 29 C 6.590778 7.325847 8.410810 6.556581 5.516017 30 C 7.549346 8.154534 9.488184 7.656225 6.312984 31 C 8.920781 9.492497 10.793673 8.952397 7.719251 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186545 2.642767 34 H 2.733441 1.090663 2.894030 4.204475 3.055709 35 H 2.162059 4.182806 3.502145 1.090987 2.748553 36 H 2.167795 4.228195 2.671633 1.092982 3.441527 37 H 2.163280 4.700647 3.999800 1.092161 2.728953 38 H 3.222209 2.433885 2.692244 3.769156 3.741905 39 H 3.744025 3.893874 2.131677 3.594072 4.909493 40 H 5.173011 5.056531 3.427959 5.629084 6.493680 41 H 5.621568 5.718154 3.426278 5.354437 7.007220 42 H 4.941384 2.866115 3.708876 6.203372 5.552296 43 H 4.942714 5.336985 7.144181 5.843053 3.495842 44 H 6.458164 4.456028 4.813058 7.234662 7.034378 45 H 6.337544 6.752520 8.532561 6.954210 4.842839 46 H 4.582208 5.547837 6.332990 4.472196 3.733397 47 H 8.292695 8.715643 10.397204 8.667904 6.866067 48 H 7.060906 7.837643 8.700736 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656583 6.785491 0.000000 19 C 1.385041 2.785725 8.014987 0.000000 20 C 2.757828 1.391144 8.125642 2.427383 0.000000 21 C 3.402178 4.127082 6.925047 4.114160 4.741241 22 C 6.649485 7.239782 1.376703 8.010840 8.519401 23 C 2.366285 2.385796 8.641059 1.387353 1.386598 24 C 7.941666 7.779525 1.463878 9.287672 9.147622 25 C 4.567277 4.128203 7.414641 5.156694 4.759681 26 C 9.123960 9.107419 2.503356 10.490198 10.477670 27 C 8.196580 7.623546 2.482291 9.483074 8.981785 28 C 10.336070 10.121234 3.772442 11.691519 11.500128 29 C 9.523926 8.803133 3.759314 10.793061 10.149162 30 C 10.524844 9.993377 4.270598 11.838411 11.359645 31 C 11.873966 11.218389 5.693939 13.172097 12.572911 32 H 2.772146 3.861168 4.307452 4.003852 4.835293 33 H 4.134295 4.466961 3.699690 5.457697 5.719005 34 H 2.952223 4.199316 4.727012 4.237125 5.201558 35 H 4.537918 3.777417 4.084497 5.554209 4.932910 36 H 3.347706 2.967046 5.334132 4.131286 3.813438 37 H 4.555255 4.597707 4.284876 5.519655 5.551028 38 H 3.973697 2.853280 4.934938 5.020688 4.165384 39 H 3.352964 1.084760 6.559274 3.870448 2.148365 40 H 2.153575 3.868422 8.680669 1.082753 3.412947 41 H 3.841406 2.165386 8.883587 3.402247 1.083672 42 H 3.308108 4.620544 7.162073 3.951150 5.121076 43 H 7.562649 8.271634 2.221467 8.915859 9.539947 44 H 5.448612 4.657849 8.147896 5.913473 5.173057 45 H 9.206938 9.459353 2.733614 10.582673 10.810432 46 H 7.470132 6.706962 2.674756 8.704418 8.043683 47 H 11.248082 11.131764 4.647516 12.615419 12.512335 48 H 9.895690 8.926836 4.628933 11.105555 10.232323 21 22 23 24 25 21 C 0.000000 22 C 6.830811 0.000000 23 C 4.712830 8.830782 0.000000 24 C 8.028586 2.531804 9.800418 0.000000 25 C 2.088026 7.664166 5.218728 8.242007 0.000000 26 C 8.987565 3.009861 11.079726 1.404598 9.261154 27 C 8.382602 3.777857 9.803298 1.404067 8.287909 28 C 10.113126 4.392558 12.197016 2.426399 10.192310 29 C 9.577636 4.954253 11.044886 2.426748 9.312874 30 C 10.390034 5.209883 12.190088 2.806823 10.223483 31 C 11.663824 6.608802 13.463973 4.230176 11.362836 32 H 4.769411 4.220690 4.865256 5.680620 5.927814 33 H 3.261387 3.777096 6.106424 4.772555 3.893307 34 H 2.650043 4.435324 5.188734 6.037727 4.135321 35 H 6.311304 4.899383 5.688736 4.866801 6.504464 36 H 5.949547 5.809695 4.298543 6.363706 6.447207 37 H 6.865286 4.714210 5.933406 5.295508 7.529833 38 H 3.739934 5.586809 5.063409 5.680978 3.226329 39 H 4.611075 7.203523 3.373339 7.386069 4.187536 40 H 4.581871 8.530309 2.162904 10.014674 5.867548 41 H 5.565235 9.384218 2.144960 9.807355 5.254042 42 H 1.081383 6.873666 4.810213 8.374310 3.149098 43 H 7.545311 1.080707 9.798957 2.938018 8.440659 44 H 3.132591 8.506058 5.763975 8.849601 1.081014 45 H 8.994406 2.702582 11.292855 2.164344 9.474673 46 H 7.864775 4.051359 8.926018 2.148191 7.686671 47 H 10.907951 5.048918 13.172278 3.409713 11.036762 48 H 10.014720 5.899606 11.226372 3.410428 9.560357 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801574 6.138969 8.069403 7.517316 8.391093 33 H 5.747318 5.237171 6.895190 6.474837 7.219716 34 H 6.980738 6.633865 8.245598 7.953590 8.685529 35 H 6.244843 4.596404 7.173152 5.787538 6.985184 36 H 7.692365 6.284767 8.739672 7.524256 8.673984 37 H 6.527732 5.374591 7.590570 6.620296 7.638486 38 H 6.927987 5.496023 7.831783 6.592588 7.692367 39 H 8.742086 7.057042 9.650010 8.146823 9.392440 40 H 11.161128 10.312301 12.409134 11.648438 12.641551 41 H 11.164474 9.507721 12.112955 10.597561 11.862525 42 H 9.276596 8.867999 10.477286 10.116441 10.869428 43 H 2.893353 4.318027 4.226320 5.310340 5.280353 44 H 9.867912 8.764576 10.700654 9.687761 10.624676 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084925 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786444 0.000000 33 H 8.546100 3.311393 0.000000 34 H 10.061594 2.564567 1.776585 0.000000 35 H 8.218774 3.060420 4.287667 4.715516 0.000000 36 H 9.943782 2.496121 4.740909 4.513019 1.773172 37 H 8.929330 2.486956 4.912023 4.842226 1.770630 38 H 8.879526 4.030812 2.561975 3.493697 3.465356 39 H 10.550907 4.311968 4.500813 4.652673 3.455721 40 H 14.000648 4.536972 6.138538 4.707769 6.437374 41 H 13.013003 5.810917 6.567352 6.204283 5.485092 42 H 12.187177 4.674190 3.655985 2.544574 6.692952 43 H 6.607745 5.156987 4.584953 5.190197 5.964519 44 H 11.681454 6.870160 4.781393 5.187327 7.118443 45 H 4.579974 6.829734 5.822022 6.887413 6.744413 46 H 4.593713 5.575038 4.867192 6.222738 3.671462 47 H 2.674480 8.946550 7.720766 9.032056 8.214297 48 H 2.673213 8.048995 7.046302 8.555533 5.969207 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969081 4.805303 0.000000 39 H 3.119397 4.649204 2.380427 0.000000 40 H 4.944732 6.183246 5.997472 4.953119 0.000000 41 H 4.480626 6.246557 4.717188 2.499203 4.300363 42 H 6.157279 6.977070 4.550375 5.269088 4.181325 43 H 6.856003 5.696094 6.559567 8.254973 9.369703 44 H 7.140079 8.291957 3.748234 4.555865 6.653068 45 H 8.034754 6.818908 7.355799 9.205031 11.167772 46 H 5.409735 4.671953 4.715046 6.089795 9.581727 47 H 9.745104 8.545839 8.813010 10.686376 13.296541 48 H 7.740609 6.970145 6.780669 8.170950 12.014753 41 42 43 44 45 41 H 0.000000 42 H 6.034353 0.000000 43 H 10.423566 7.522696 0.000000 44 H 5.465065 4.165554 9.284425 0.000000 45 H 11.571649 9.171323 2.215341 10.154823 0.000000 46 H 8.520455 8.398809 4.799555 8.140138 4.297844 47 H 13.147919 11.231781 4.669474 11.549548 2.454400 48 H 10.575686 10.629442 6.335626 9.837679 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478931 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935726 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8925346861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2418 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2051 113. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 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 -0.000000431 -0.000003848 -0.000001914 2 9 -0.000000164 -0.000003035 -0.000002046 3 9 0.000000267 0.000001978 -0.000002420 4 8 0.000000188 0.000001983 0.000000538 5 7 -0.000000594 -0.000001588 0.000002882 6 7 -0.000000240 -0.000000132 -0.000001032 7 7 0.000000166 0.000000225 0.000004028 8 7 -0.000000549 -0.000001938 0.000005027 9 7 0.000000136 0.000003567 0.000002460 10 6 0.000000036 0.000000001 -0.000000085 11 6 0.000000080 -0.000000556 -0.000002250 12 6 -0.000000216 -0.000001964 0.000001223 13 6 0.000000024 0.000000608 -0.000000843 14 6 0.000000265 0.000001403 -0.000003834 15 6 0.000000154 -0.000001555 -0.000002163 16 6 -0.000000060 -0.000000971 -0.000001613 17 6 0.000000188 0.000002659 -0.000000667 18 6 -0.000000094 -0.000001441 -0.000000846 19 6 0.000000018 -0.000000542 -0.000002298 20 6 0.000000297 0.000003093 -0.000001089 21 6 -0.000000272 -0.000002383 0.000003715 22 6 -0.000000233 -0.000003919 -0.000001188 23 6 0.000000291 0.000001490 -0.000001923 24 6 -0.000000040 -0.000000485 -0.000000152 25 6 -0.000000043 -0.000000047 0.000005825 26 6 -0.000000020 -0.000001725 0.000000266 27 6 0.000000193 0.000001731 -0.000000083 28 6 -0.000000167 -0.000000722 0.000000903 29 6 0.000000253 0.000002748 0.000000900 30 6 0.000000098 0.000001714 0.000001158 31 6 0.000000093 0.000001927 0.000001810 32 1 -0.000000060 -0.000001740 -0.000003167 33 1 -0.000000296 -0.000001955 0.000001944 34 1 -0.000000349 -0.000003372 0.000000518 35 1 0.000000363 0.000002752 -0.000002990 36 1 0.000000383 0.000002083 -0.000004179 37 1 0.000000303 0.000001090 -0.000005297 38 1 0.000000131 0.000001982 0.000002141 39 1 0.000000379 0.000003840 0.000000082 40 1 -0.000000012 -0.000001816 -0.000002854 41 1 0.000000452 0.000004719 -0.000000876 42 1 -0.000000514 -0.000003991 0.000002630 43 1 -0.000000339 -0.000004984 -0.000001075 44 1 -0.000000153 0.000001178 0.000006772 45 1 -0.000000318 -0.000003462 0.000000064 46 1 0.000000282 0.000002677 -0.000000187 47 1 -0.000000216 -0.000001715 0.000001236 48 1 0.000000338 0.000004442 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000072 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= -3.23D-11 DEPred=-1.06D-11 R= 3.04D+00 Trust test= 3.04D+00 RLast= 2.99D-05 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00229 0.00319 0.00496 0.00518 Eigenvalues --- 0.00722 0.00987 0.01285 0.01429 0.01530 Eigenvalues --- 0.01634 0.01801 0.01898 0.02030 0.02040 Eigenvalues --- 0.02060 0.02112 0.02122 0.02131 0.02158 Eigenvalues --- 0.02172 0.02174 0.02193 0.02208 0.02213 Eigenvalues --- 0.02230 0.02237 0.02257 0.02264 0.02272 Eigenvalues --- 0.02362 0.02443 0.02465 0.02808 0.03874 Eigenvalues --- 0.03939 0.04946 0.05118 0.05226 0.05554 Eigenvalues --- 0.05629 0.05668 0.05922 0.06311 0.06837 Eigenvalues --- 0.07636 0.07911 0.08335 0.09268 0.12731 Eigenvalues --- 0.14490 0.15428 0.15927 0.15984 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16021 0.16051 0.16150 0.16333 0.17281 Eigenvalues --- 0.17649 0.19132 0.19535 0.20932 0.22025 Eigenvalues --- 0.22509 0.22861 0.23149 0.23478 0.23910 Eigenvalues --- 0.24011 0.24409 0.24570 0.24914 0.24990 Eigenvalues --- 0.25065 0.25293 0.25799 0.26212 0.27116 Eigenvalues --- 0.27399 0.28320 0.29337 0.29892 0.30808 Eigenvalues --- 0.32232 0.32844 0.33661 0.33958 0.34317 Eigenvalues --- 0.34445 0.34518 0.34561 0.34847 0.35239 Eigenvalues --- 0.35310 0.35375 0.35408 0.35542 0.35586 Eigenvalues --- 0.35650 0.35770 0.35883 0.35978 0.36353 Eigenvalues --- 0.36715 0.41268 0.41492 0.41874 0.42257 Eigenvalues --- 0.42780 0.43368 0.44909 0.45256 0.45907 Eigenvalues --- 0.46139 0.46689 0.46927 0.47224 0.47410 Eigenvalues --- 0.47899 0.48175 0.48814 0.50008 0.51346 Eigenvalues --- 0.52154 0.53014 0.54662 0.55246 0.59065 Eigenvalues --- 0.62623 0.65284 1.22128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.40458642D-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= 1.43090382D-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 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89961 -0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 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2.10408 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08396 -0.00000 0.00000 0.00000 0.00000 2.08396 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A74 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A75 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.558280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455936 2.590364 2 9 0 -3.561574 -1.046951 1.719174 3 9 0 -6.947932 -0.992625 -1.521495 4 8 0 -0.807799 0.398214 -1.194845 5 7 0 -2.256834 1.996804 0.866949 6 7 0 1.600805 -1.023287 0.196115 7 7 0 -2.030686 2.790708 -0.215274 8 7 0 -3.938346 3.410136 0.846300 9 7 0 8.794325 0.587314 -1.735616 10 6 0 -1.523858 -0.145793 -0.105925 11 6 0 -0.842226 -1.500988 0.250491 12 6 0 -1.428110 0.829449 1.089836 13 6 0 -2.985930 -0.386777 -0.484957 14 6 0 -0.760060 -2.410776 -0.970471 15 6 0 0.517372 -1.309114 0.857998 16 6 0 -3.939320 -0.824076 0.434981 17 6 0 -3.439383 -0.163217 -1.786864 18 6 0 2.690225 -0.895026 1.030100 19 6 0 -5.271880 -1.034887 0.121645 20 6 0 -4.766074 -0.362093 -2.155129 21 6 0 -3.400025 2.371757 1.469685 22 6 0 2.418203 -1.093298 2.365018 23 6 0 -5.660567 -0.795968 -1.188542 24 6 0 3.998457 -0.576513 0.455630 25 6 0 -3.068484 3.618066 -0.172462 26 6 0 5.138326 -0.426443 1.262523 27 6 0 4.131983 -0.414885 -0.932697 28 6 0 6.369665 -0.127673 0.707283 29 6 0 5.358967 -0.116119 -1.500426 30 6 0 6.491018 0.029984 -0.683472 31 6 0 7.755528 0.336216 -1.260682 32 1 0 -1.480882 -1.969965 1.007517 33 1 0 -0.388191 1.150041 1.199658 34 1 0 -1.755130 0.369009 2.022895 35 1 0 -0.120132 -1.965627 -1.733744 36 1 0 -1.752180 -2.572917 -1.399444 37 1 0 -0.343162 -3.381813 -0.694608 38 1 0 -1.067719 1.334344 -1.263670 39 1 0 -2.718094 0.171422 -2.524742 40 1 0 -5.976002 -1.370109 0.872773 41 1 0 -5.106196 -0.186371 -3.168926 42 1 0 -3.783644 1.870498 2.347730 43 1 0 3.092397 -1.056873 3.208857 44 1 0 -3.189179 4.403576 -0.905263 45 1 0 5.064199 -0.543773 2.339113 46 1 0 3.253755 -0.528289 -1.558773 47 1 0 7.242958 -0.014372 1.340702 48 1 0 5.451032 0.005837 -2.574536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429377 0.000000 3 F 8.750133 4.687463 0.000000 4 O 4.497765 4.261840 6.304155 0.000000 5 N 4.899472 3.419514 6.053739 2.984324 0.000000 6 N 2.573565 5.382419 8.719635 3.123589 4.944932 7 N 5.805565 4.562163 6.340278 2.859902 1.361115 8 N 6.986666 4.557355 5.835098 4.799819 2.196682 9 N 9.349198 12.933470 15.822791 9.619199 11.440635 10 C 3.769816 2.880166 5.669352 1.412243 2.464642 11 C 2.837344 3.123785 6.377932 2.386870 3.823046 12 C 3.503009 2.910088 6.372397 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835611 14 C 3.988468 4.116150 6.372169 2.818342 5.004319 15 C 1.755700 4.177099 7.841742 2.980807 4.315715 16 C 5.210294 1.357025 3.592764 3.735873 3.312811 17 C 6.203444 3.617765 3.615005 2.755163 3.620337 18 C 2.543061 6.291494 9.970669 4.342698 5.732599 19 C 6.532944 2.340383 2.347519 4.869799 4.340176 20 C 7.367198 4.114617 2.357874 4.143447 4.581881 21 C 5.764500 3.431604 5.731829 4.208827 1.345646 22 C 1.710367 6.014732 10.140987 5.030340 5.800769 23 C 7.480964 3.594937 1.344188 4.997546 4.859014 24 C 3.975581 7.679318 11.131290 5.174385 6.776416 25 C 6.931896 5.058044 6.174827 4.064900 2.089891 26 C 4.687793 8.733947 12.415674 6.486534 7.792112 27 C 4.985243 8.162276 11.110580 5.013113 7.062008 28 C 6.062704 10.024894 13.530484 7.443832 8.885684 29 C 6.297772 9.529340 12.338090 6.195718 8.250414 30 C 6.763713 10.391685 13.503829 7.325970 9.099292 31 C 8.182423 11.784290 14.765690 8.563805 10.369753 32 H 2.792861 2.384888 6.102436 3.303288 4.044393 33 H 3.169871 3.894487 7.417944 2.544593 2.078348 34 H 3.160427 2.315260 6.432880 3.354421 2.058552 35 H 4.442501 4.960860 6.900047 2.520128 5.199035 36 H 4.846363 3.915132 5.432132 3.124314 5.125775 37 H 3.965021 4.651462 7.072124 3.841188 5.918625 38 H 5.097749 4.559303 6.329153 0.973979 2.528317 39 H 6.397151 4.495188 4.500338 2.338651 3.879220 40 H 6.953986 2.578815 2.611448 5.840575 5.016806 41 H 8.319659 5.198074 2.599244 4.766020 5.401241 42 H 5.637974 2.992642 5.760304 4.855214 2.130683 43 H 2.443894 6.818694 11.099034 6.059818 6.589670 44 H 7.884476 6.060907 6.605071 4.668806 3.130903 45 H 4.405024 8.662649 12.625255 6.917844 7.887923 46 H 4.927960 7.580412 10.212317 4.181755 6.528921 47 H 6.755946 10.860358 14.509670 8.450676 9.721900 48 H 7.127423 10.038495 12.483595 6.421097 8.672888 6 7 8 9 10 6 N 0.000000 7 N 5.282379 0.000000 8 N 7.124617 2.269316 0.000000 9 N 7.620521 11.151110 13.294943 0.000000 10 C 3.259562 2.981924 4.402398 10.471783 0.000000 11 C 2.489891 4.477502 5.836101 10.058267 1.558271 12 C 3.661379 2.431656 3.608398 10.608487 1.545997 13 C 4.680506 3.328908 4.134717 11.886437 1.529507 14 C 2.976531 5.407425 6.876421 10.042921 2.541845 15 C 1.301390 4.945003 6.490368 8.878695 2.539504 16 C 5.548849 4.139127 4.254143 12.994199 2.566535 17 C 5.484106 3.630426 4.466696 12.256815 2.548548 18 C 1.377976 6.117401 7.906083 6.863422 4.428363 19 C 6.873099 5.025338 4.696985 14.280724 3.858749 20 C 6.819287 4.602775 4.891157 13.600066 3.841613 21 C 6.177103 2.211265 1.325378 12.734220 3.512919 22 C 2.318875 6.444845 7.936821 7.764959 4.747965 23 C 7.395706 5.194952 4.979753 14.531230 4.325176 24 C 2.452690 6.938217 8.890378 5.399667 5.567480 25 C 6.593957 1.327923 1.355644 12.343223 4.069021 26 C 3.742660 7.995541 9.862989 4.835583 6.807063 27 C 2.837468 6.983481 9.106361 4.835961 5.722281 28 C 4.879082 8.940579 10.899105 3.515386 7.935322 29 C 4.221964 8.044143 10.216732 3.514515 7.022734 30 C 5.079098 8.969964 11.069655 2.592845 8.037580 31 C 6.469244 10.143343 12.273347 1.169492 9.363376 32 H 3.324360 4.945858 5.916975 10.938205 2.137569 33 H 3.112324 2.718751 4.223326 9.656661 2.161821 34 H 4.066683 3.309073 3.924189 11.201119 2.202358 35 H 2.752087 5.345904 7.080551 9.272812 2.816388 36 H 4.023640 5.499845 6.754229 11.014937 2.759757 37 H 3.183559 6.416971 7.837749 10.016553 3.494627 38 H 3.848430 2.036525 4.123273 9.901550 1.933712 39 H 5.242450 3.559049 4.831377 11.546925 2.716156 40 H 7.614864 5.836245 5.196487 15.126062 4.719998 41 H 7.550350 5.200559 5.515503 13.995622 4.713466 42 H 6.480411 3.238617 2.156087 13.286293 3.897753 43 H 3.361932 7.264608 8.658359 7.724192 5.755663 44 H 7.321736 2.102269 2.148522 12.603877 4.910091 45 H 4.100911 8.245063 9.945235 5.638849 7.038402 46 H 2.461076 6.383263 8.545283 5.654534 5.008258 47 H 5.844816 9.812748 11.704411 3.497499 8.886342 48 H 4.853849 8.324526 10.557073 3.495641 7.400414 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527049 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863594 2.487728 0.000000 16 C 3.175569 3.077199 1.395159 3.821073 4.502922 17 C 3.561694 3.647740 1.396625 3.591210 4.895333 18 C 3.667859 4.465206 5.896817 4.266644 2.218644 19 C 4.455972 4.380378 2.452261 4.841726 5.842333 20 C 4.741379 4.805369 2.441106 4.652813 6.155533 21 C 4.798637 2.532084 3.406113 5.983009 5.410080 22 C 3.907408 4.485217 6.150299 4.791930 2.435333 23 C 5.077822 5.074118 2.795738 5.164312 6.528290 24 C 4.932439 5.641505 7.049990 5.295449 3.580023 25 C 5.598199 3.472839 4.017865 6.504812 6.180398 26 C 6.160021 6.687688 8.310162 6.611717 4.721861 27 C 5.227074 6.045960 7.132036 5.283663 4.131785 28 C 7.355679 7.865604 9.434814 7.672053 5.972257 29 C 6.590779 7.325843 8.410810 6.556584 5.516017 30 C 7.549346 8.154530 9.488184 7.656227 6.312984 31 C 8.920781 9.492493 10.793673 8.952398 7.719250 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055707 35 H 2.162059 4.182805 3.502147 1.090987 2.748554 36 H 2.167795 4.228195 2.671635 1.092982 3.441528 37 H 2.163280 4.700647 3.999802 1.092161 2.728953 38 H 3.222210 2.433884 2.692245 3.769158 3.741906 39 H 3.744029 3.893871 2.131677 3.594079 4.909497 40 H 5.173008 5.056529 3.427959 5.629083 6.493677 41 H 5.621571 5.718151 3.426278 5.354444 7.007223 42 H 4.941383 2.866116 3.708875 6.203372 5.552294 43 H 4.942714 5.336988 7.144182 5.843052 3.495843 44 H 6.458160 4.456027 4.813050 7.234658 7.034376 45 H 6.337544 6.752519 8.532561 6.954211 4.842839 46 H 4.582209 5.547832 6.332990 4.472200 3.733398 47 H 8.292695 8.715641 10.397205 8.667905 6.866067 48 H 7.060907 7.837638 8.700737 6.854978 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785494 0.000000 19 C 1.385041 2.785725 8.014984 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402176 4.127075 6.925045 4.114155 4.741233 22 C 6.649483 7.239785 1.376703 8.010838 8.519403 23 C 2.366285 2.385796 8.641059 1.387353 1.386598 24 C 7.941664 7.779528 1.463878 9.287670 9.147626 25 C 4.567272 4.128191 7.414640 5.156687 4.759668 26 C 9.123957 9.107422 2.503356 10.490196 10.477673 27 C 8.196579 7.623550 2.482292 9.483073 8.981790 28 C 10.336067 10.121237 3.772442 11.691517 11.500132 29 C 9.523924 8.803137 3.759314 10.793061 10.149167 30 C 10.524842 9.993381 4.270598 11.838410 11.359649 31 C 11.873964 11.218392 5.693939 13.172096 12.572915 32 H 2.772143 3.861169 4.307452 4.003849 4.835294 33 H 4.134294 4.466959 3.699689 5.457695 5.719003 34 H 2.952221 4.199314 4.727008 4.237123 5.201556 35 H 4.537918 3.777424 4.084498 5.554211 4.932917 36 H 3.347707 2.967052 5.334133 4.131288 3.813445 37 H 4.555254 4.597713 4.284877 5.519655 5.551034 38 H 3.973699 2.853281 4.934938 5.020690 4.165385 39 H 3.352964 1.084760 6.559278 3.870448 2.148366 40 H 2.153575 3.868422 8.680665 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308107 4.620539 7.162070 3.951147 5.121071 43 H 7.562647 8.271638 2.221467 8.915856 9.539949 44 H 5.448606 4.657835 8.147896 5.913464 5.173042 45 H 9.206935 9.459356 2.733614 10.582670 10.810435 46 H 7.470131 6.706966 2.674757 8.704418 8.043688 47 H 11.248080 11.131767 4.647516 12.615417 12.512338 48 H 9.895689 8.926841 4.628933 11.105555 10.232328 21 22 23 24 25 21 C 0.000000 22 C 6.830813 0.000000 23 C 4.712823 8.830782 0.000000 24 C 8.028583 2.531804 9.800419 0.000000 25 C 2.088026 7.664170 5.218717 8.242006 0.000000 26 C 8.987562 3.009860 11.079727 1.404598 9.261154 27 C 8.382598 3.777857 9.803301 1.404067 8.287905 28 C 10.113122 4.392558 12.197017 2.426399 10.192310 29 C 9.577631 4.954253 11.044889 2.426748 9.312871 30 C 10.390030 5.209883 12.190090 2.806823 10.223481 31 C 11.663820 6.608801 13.463976 4.230175 11.362835 32 H 4.769408 4.220690 4.865255 5.680621 5.927809 33 H 3.261387 3.777100 6.106422 4.772552 3.893306 34 H 2.650042 4.435324 5.188732 6.037723 4.135320 35 H 6.311303 4.899383 5.688740 4.866803 6.504461 36 H 5.949546 5.809694 4.298547 6.363707 6.447202 37 H 6.865285 4.714208 5.933410 5.295510 7.529829 38 H 3.739934 5.586813 5.063411 5.680978 3.226327 39 H 4.611068 7.203528 3.373340 7.386074 4.187523 40 H 4.581868 8.530304 2.162904 10.014671 5.867543 41 H 5.565226 9.384222 2.144960 9.807361 5.254028 42 H 1.081383 6.873666 4.810208 8.374306 3.149098 43 H 7.545314 1.080707 9.798957 2.938018 8.440665 44 H 3.132590 8.506063 5.763963 8.849601 1.081014 45 H 8.994405 2.702581 11.292854 2.164344 9.474675 46 H 7.864770 4.051359 8.926021 2.148192 7.686665 47 H 10.907949 5.048917 13.172279 3.409713 11.036762 48 H 10.014715 5.899606 11.226375 3.410428 9.560352 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138970 8.069403 7.517317 8.391093 33 H 5.747317 5.237165 6.895187 6.474831 7.219711 34 H 6.980734 6.633861 8.245594 7.953585 8.685524 35 H 6.244844 4.596407 7.173154 5.787542 6.985187 36 H 7.692366 6.284770 8.739673 7.524259 8.673986 37 H 6.527733 5.374595 7.590571 6.620300 7.638489 38 H 6.927988 5.496021 7.831783 6.592586 7.692366 39 H 8.742091 7.057047 9.650016 8.146829 9.392445 40 H 11.161124 10.312299 12.409130 11.648436 12.641548 41 H 11.164479 9.507727 12.112960 10.597568 11.862532 42 H 9.276592 8.867994 10.477282 10.116436 10.869423 43 H 2.893352 4.318027 4.226319 5.310339 5.280352 44 H 9.867914 8.764572 10.700655 9.687758 10.624675 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786444 0.000000 33 H 8.546096 3.311394 0.000000 34 H 10.061589 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715515 0.000000 36 H 9.943784 2.496121 4.740909 4.513020 1.773172 37 H 8.929332 2.486956 4.912023 4.842225 1.770630 38 H 8.879525 4.030813 2.561973 3.493697 3.465357 39 H 10.550913 4.311970 4.500810 4.652671 3.455729 40 H 14.000646 4.536968 6.138537 4.707767 6.437374 41 H 13.013010 5.810919 6.567350 6.204280 5.485101 42 H 12.187171 4.674188 3.655985 2.544574 6.692952 43 H 6.607743 5.156987 4.584959 5.190198 5.964518 44 H 11.681454 6.870155 4.781392 5.187325 7.118439 45 H 4.579974 6.829734 5.822021 6.887410 6.744414 46 H 4.593712 5.575039 4.867186 6.222734 3.671466 47 H 2.674480 8.946550 7.720764 9.032052 8.214299 48 H 2.673212 8.048996 7.046295 8.555527 5.969210 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969083 4.805305 0.000000 39 H 3.119405 4.649212 2.380426 0.000000 40 H 4.944733 6.183245 5.997474 4.953119 0.000000 41 H 4.480634 6.246565 4.717189 2.499203 4.300363 42 H 6.157280 6.977070 4.550376 5.269083 4.181323 43 H 6.856002 5.696091 6.559572 8.254979 9.369699 44 H 7.140073 8.291952 3.748231 4.555849 6.653061 45 H 8.034754 6.818907 7.355800 9.205036 11.167767 46 H 5.409739 4.671958 4.715042 6.089801 9.581726 47 H 9.745105 8.545840 8.813010 10.686381 13.296536 48 H 7.740613 6.970151 6.780665 8.170956 12.014752 41 42 43 44 45 41 H 0.000000 42 H 6.034347 0.000000 43 H 10.423570 7.522697 0.000000 44 H 5.465047 4.165554 9.284432 0.000000 45 H 11.571653 9.171320 2.215340 10.154827 0.000000 46 H 8.520462 8.398804 4.799555 8.140133 4.297844 47 H 13.147925 11.231776 4.669472 11.549551 2.454400 48 H 10.575694 10.629436 6.335626 9.837675 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8930834629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1626 1463. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 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 -0.000000266 -0.000004594 -0.000002026 2 9 -0.000000250 -0.000002991 -0.000002037 3 9 0.000000340 0.000001961 -0.000002426 4 8 0.000000171 0.000001637 0.000000611 5 7 -0.000000107 -0.000001666 0.000003203 6 7 -0.000000202 -0.000000566 -0.000001069 7 7 -0.000000474 0.000000436 0.000004494 8 7 -0.000000255 -0.000001505 0.000004991 9 7 0.000000134 0.000003050 0.000002402 10 6 0.000000132 0.000000029 -0.000000165 11 6 0.000000213 -0.000000486 -0.000002271 12 6 -0.000000079 -0.000001952 0.000001322 13 6 0.000000237 0.000000532 -0.000000887 14 6 0.000000329 0.000001526 -0.000003743 15 6 0.000000006 -0.000000864 -0.000002110 16 6 -0.000000164 -0.000001109 -0.000001481 17 6 0.000000132 0.000002629 -0.000000843 18 6 -0.000000018 -0.000001585 -0.000001041 19 6 -0.000000061 -0.000000547 -0.000002426 20 6 0.000000246 0.000003085 -0.000001023 21 6 -0.000000420 -0.000002624 0.000003470 22 6 -0.000000429 -0.000003348 -0.000001099 23 6 0.000000281 0.000001541 -0.000001829 24 6 -0.000000071 -0.000000547 -0.000000227 25 6 -0.000000203 0.000000110 0.000005302 26 6 -0.000000126 -0.000001690 0.000000275 27 6 0.000000160 0.000001737 0.000000114 28 6 -0.000000080 -0.000000791 0.000000755 29 6 0.000000316 0.000002701 0.000000871 30 6 0.000000049 0.000001261 0.000001113 31 6 0.000000215 0.000002992 0.000001899 32 1 -0.000000046 -0.000001733 -0.000003242 33 1 -0.000000272 -0.000001962 0.000001987 34 1 -0.000000352 -0.000003407 0.000000522 35 1 0.000000354 0.000002735 -0.000002999 36 1 0.000000311 0.000002088 -0.000004211 37 1 0.000000312 0.000001053 -0.000005310 38 1 0.000000028 0.000001948 0.000002218 39 1 0.000000403 0.000003853 0.000000055 40 1 -0.000000011 -0.000001804 -0.000002887 41 1 0.000000487 0.000004719 -0.000000825 42 1 -0.000000475 -0.000004092 0.000002657 43 1 -0.000000340 -0.000004934 -0.000000990 44 1 -0.000000189 0.000001257 0.000006764 45 1 -0.000000346 -0.000003460 0.000000086 46 1 0.000000225 0.000002668 -0.000000175 47 1 -0.000000206 -0.000001723 0.000001214 48 1 0.000000362 0.000004430 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000079 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= 2.68D-11 DEPred=-9.56D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 2.62D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00229 0.00317 0.00494 0.00519 Eigenvalues --- 0.00721 0.00992 0.01292 0.01417 0.01532 Eigenvalues --- 0.01631 0.01800 0.01894 0.02030 0.02041 Eigenvalues --- 0.02071 0.02114 0.02123 0.02133 0.02162 Eigenvalues --- 0.02172 0.02174 0.02194 0.02208 0.02213 Eigenvalues --- 0.02230 0.02237 0.02257 0.02265 0.02273 Eigenvalues --- 0.02361 0.02440 0.02465 0.02817 0.03853 Eigenvalues --- 0.03962 0.04948 0.05121 0.05248 0.05562 Eigenvalues --- 0.05629 0.05669 0.05925 0.06341 0.06846 Eigenvalues --- 0.07631 0.07925 0.08333 0.09260 0.12744 Eigenvalues --- 0.14485 0.15404 0.15874 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16020 0.16049 0.16135 0.16362 0.17287 Eigenvalues --- 0.17678 0.19117 0.19471 0.20953 0.22017 Eigenvalues --- 0.22506 0.22853 0.23140 0.23483 0.23894 Eigenvalues --- 0.24015 0.24414 0.24582 0.24895 0.24983 Eigenvalues --- 0.25059 0.25313 0.25797 0.26211 0.27091 Eigenvalues --- 0.27378 0.28323 0.29273 0.29898 0.30814 Eigenvalues --- 0.32238 0.32876 0.33703 0.33983 0.34313 Eigenvalues --- 0.34450 0.34526 0.34566 0.34853 0.35234 Eigenvalues --- 0.35307 0.35376 0.35404 0.35543 0.35589 Eigenvalues --- 0.35649 0.35755 0.35894 0.35981 0.36415 Eigenvalues --- 0.36769 0.41337 0.41500 0.41863 0.42269 Eigenvalues --- 0.42732 0.43478 0.44844 0.45279 0.45905 Eigenvalues --- 0.46141 0.46695 0.46949 0.47276 0.47421 Eigenvalues --- 0.47923 0.48200 0.48877 0.50055 0.51318 Eigenvalues --- 0.52165 0.53046 0.54661 0.55217 0.59090 Eigenvalues --- 0.62811 0.65421 1.22127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.18295106D-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= 1.43005059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.154550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455946 2.590363 2 9 0 -3.561578 -1.046950 1.719175 3 9 0 -6.947932 -0.992628 -1.521498 4 8 0 -0.807801 0.398212 -1.194844 5 7 0 -2.256833 1.996805 0.866951 6 7 0 1.600805 -1.023291 0.196114 7 7 0 -2.030683 2.790711 -0.215271 8 7 0 -3.938340 3.410142 0.846304 9 7 0 8.794325 0.587309 -1.735619 10 6 0 -1.523859 -0.145794 -0.105924 11 6 0 -0.842226 -1.500989 0.250490 12 6 0 -1.428111 0.829448 1.089838 13 6 0 -2.985930 -0.386779 -0.484956 14 6 0 -0.760060 -2.410776 -0.970472 15 6 0 0.517371 -1.309116 0.857998 16 6 0 -3.939322 -0.824077 0.434981 17 6 0 -3.439382 -0.163220 -1.786865 18 6 0 2.690224 -0.895027 1.030100 19 6 0 -5.271882 -1.034888 0.121643 20 6 0 -4.766073 -0.362096 -2.155130 21 6 0 -3.400022 2.371761 1.469687 22 6 0 2.418202 -1.093294 2.365018 23 6 0 -5.660567 -0.795971 -1.188544 24 6 0 3.998457 -0.576513 0.455630 25 6 0 -3.068479 3.618072 -0.172458 26 6 0 5.138325 -0.426439 1.262523 27 6 0 4.131983 -0.414889 -0.932697 28 6 0 6.369663 -0.127669 0.707283 29 6 0 5.358967 -0.116122 -1.500426 30 6 0 6.491017 0.029986 -0.683473 31 6 0 7.755527 0.336221 -1.260682 32 1 0 -1.480882 -1.969968 1.007516 33 1 0 -0.388191 1.150039 1.199660 34 1 0 -1.755132 0.369008 2.022896 35 1 0 -0.120132 -1.965624 -1.733746 36 1 0 -1.752180 -2.572917 -1.399446 37 1 0 -0.343161 -3.381812 -0.694612 38 1 0 -1.067722 1.334342 -1.263670 39 1 0 -2.718093 0.171418 -2.524742 40 1 0 -5.976004 -1.370109 0.872770 41 1 0 -5.106193 -0.186376 -3.168928 42 1 0 -3.783642 1.870501 2.347732 43 1 0 3.092394 -1.056866 3.208858 44 1 0 -3.189172 4.403583 -0.905258 45 1 0 5.064198 -0.543767 2.339113 46 1 0 3.253755 -0.528296 -1.558773 47 1 0 7.242956 -0.014364 1.340702 48 1 0 5.451033 0.005832 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429383 0.000000 3 F 8.750135 4.687463 0.000000 4 O 4.497768 4.261842 6.304153 0.000000 5 N 4.899478 3.419516 6.053744 2.984325 0.000000 6 N 2.573565 5.382423 8.719636 3.123591 4.944934 7 N 5.805572 4.562166 6.340285 2.859905 1.361115 8 N 6.986673 4.557359 5.835110 4.799821 2.196683 9 N 9.349198 12.933474 15.822790 9.619200 11.440635 10 C 3.769819 2.880168 5.669352 1.412243 2.464643 11 C 2.837344 3.123790 6.377932 2.386869 3.823048 12 C 3.503015 2.910089 6.372399 2.406350 1.448855 13 C 4.964631 2.371791 4.139919 2.421652 2.835614 14 C 3.988466 4.116154 6.372169 2.818339 5.004320 15 C 1.755700 4.177103 7.841742 2.980807 4.315716 16 C 5.210298 1.357025 3.592764 3.735873 3.312815 17 C 6.203445 3.617765 3.615005 2.755161 3.620341 18 C 2.543062 6.291498 9.970669 4.342698 5.732599 19 C 6.532947 2.340383 2.347519 4.869798 4.340180 20 C 7.367199 4.114617 2.357873 4.143445 4.581886 21 C 5.764507 3.431607 5.731838 4.208828 1.345646 22 C 1.710367 6.014734 10.140986 5.030339 5.800764 23 C 7.480966 3.594937 1.344188 4.997544 4.859018 24 C 3.975581 7.679322 11.131290 5.174386 6.776415 25 C 6.931903 5.058048 6.174837 4.064903 2.089892 26 C 4.687793 8.733950 12.415673 6.486533 7.792108 27 C 4.985243 8.162280 11.110580 5.013115 7.062009 28 C 6.062704 10.024897 13.530483 7.443832 8.885681 29 C 6.297772 9.529344 12.338090 6.195720 8.250414 30 C 6.763713 10.391688 13.503828 7.325970 9.099290 31 C 8.182423 11.784294 14.765689 8.563805 10.369750 32 H 2.792861 2.384893 6.102437 3.303287 4.044396 33 H 3.169876 3.894489 7.417946 2.544595 2.078348 34 H 3.160434 2.315261 6.432881 3.354421 2.058552 35 H 4.442501 4.960864 6.900045 2.520124 5.199034 36 H 4.846361 3.915136 5.432131 3.124312 5.125777 37 H 3.965017 4.651468 7.072125 3.841186 5.918627 38 H 5.097754 4.559302 6.329150 0.973979 2.528317 39 H 6.397151 4.495189 4.500338 2.338649 3.879224 40 H 6.953990 2.578815 2.611447 5.840575 5.016810 41 H 8.319659 5.198074 2.599243 4.766018 5.401245 42 H 5.637981 2.992644 5.760311 4.855215 2.130683 43 H 2.443894 6.818696 11.099034 6.059816 6.589663 44 H 7.884483 6.060911 6.605083 4.668810 3.130905 45 H 4.405025 8.662651 12.625255 6.917843 7.887918 46 H 4.927960 7.580417 10.212317 4.181758 6.528924 47 H 6.755947 10.860361 14.509669 8.450675 9.721895 48 H 7.127423 10.038499 12.483595 6.421099 8.672889 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151109 13.294941 0.000000 10 C 3.259563 2.981927 4.402401 10.471784 0.000000 11 C 2.489891 4.477505 5.836105 10.058267 1.558271 12 C 3.661381 2.431657 3.608399 10.608488 1.545998 13 C 4.680507 3.328914 4.134724 11.886438 1.529507 14 C 2.976529 5.407428 6.876425 10.042919 2.541845 15 C 1.301389 4.945004 6.490369 8.878695 2.539504 16 C 5.548852 4.139133 4.254150 12.994201 2.566536 17 C 5.484106 3.630434 4.466705 12.256814 2.548548 18 C 1.377976 6.117400 7.906082 6.863422 4.428363 19 C 6.873101 5.025344 4.696994 14.280725 3.858750 20 C 6.819287 4.602782 4.891168 13.600064 3.841613 21 C 6.177106 2.211265 1.325379 12.734219 3.512922 22 C 2.318875 6.444840 7.936816 7.764959 4.747963 23 C 7.395707 5.194959 4.979764 14.531230 4.325176 24 C 2.452691 6.938216 8.890376 5.399667 5.567480 25 C 6.593960 1.327923 1.355644 12.343221 4.069025 26 C 3.742660 7.995537 9.862983 4.835584 6.807062 27 C 2.837468 6.983482 9.106361 4.835961 5.722282 28 C 4.879082 8.940574 10.899100 3.515387 7.935321 29 C 4.221964 8.044142 10.216731 3.514515 7.022735 30 C 5.079098 8.969961 11.069651 2.592845 8.037580 31 C 6.469244 10.143338 12.273341 1.169492 9.363375 32 H 3.324360 4.945862 5.916981 10.938205 2.137570 33 H 3.112326 2.718752 4.223326 9.656662 2.161821 34 H 4.066686 3.309073 3.924190 11.201121 2.202358 35 H 2.752086 5.345904 7.080553 9.272811 2.816387 36 H 4.023638 5.499849 6.754235 11.014935 2.759757 37 H 3.183555 6.416973 7.837753 10.016549 3.494627 38 H 3.848433 2.036528 4.123273 9.901553 1.933712 39 H 5.242449 3.559056 4.831385 11.546923 2.716156 40 H 7.614866 5.836250 5.196496 15.126063 4.719999 41 H 7.550349 5.200567 5.515515 13.995619 4.713466 42 H 6.480414 3.238616 2.156087 13.286293 3.897755 43 H 3.361932 7.264601 8.658351 7.724194 5.755660 44 H 7.321739 2.102269 2.148522 12.603874 4.910095 45 H 4.100911 8.245057 9.945228 5.638849 7.038400 46 H 2.461076 6.383267 8.545287 5.654534 5.008261 47 H 5.844817 9.812741 11.704404 3.497500 8.886340 48 H 4.853849 8.324528 10.557074 3.495640 7.400416 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047423 0.000000 15 C 1.501461 2.900363 3.863593 2.487727 0.000000 16 C 3.175571 3.077201 1.395159 3.821075 4.502924 17 C 3.561693 3.647741 1.396625 3.591207 4.895332 18 C 3.667859 4.465206 5.896817 4.266643 2.218644 19 C 4.455974 4.380380 2.452261 4.841727 5.842335 20 C 4.741378 4.805371 2.441106 4.652811 6.155532 21 C 4.798641 2.532084 3.406118 5.983012 5.410082 22 C 3.907407 4.485213 6.150298 4.791931 2.435333 23 C 5.077822 5.074120 2.795738 5.164312 6.528290 24 C 4.932438 5.641505 7.049990 5.295448 3.580022 25 C 5.598202 3.472841 4.017872 6.504816 6.180400 26 C 6.160021 6.687686 8.310161 6.611717 4.721861 27 C 5.227074 6.045962 7.132037 5.283661 4.131785 28 C 7.355679 7.865602 9.434813 7.672053 5.972257 29 C 6.590778 7.325843 8.410811 6.556582 5.516017 30 C 7.549346 8.154530 9.488184 7.656227 6.312984 31 C 8.920781 9.492492 10.793673 8.952398 7.719251 32 H 1.095860 2.801123 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186545 2.642767 34 H 2.733442 1.090663 2.894028 4.204476 3.055709 35 H 2.162059 4.182805 3.502146 1.090987 2.748554 36 H 2.167795 4.228196 2.671635 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728953 38 H 3.222209 2.433885 2.692244 3.769155 3.741906 39 H 3.744027 3.893872 2.131677 3.594075 4.909495 40 H 5.173011 5.056531 3.427959 5.629086 6.493679 41 H 5.621570 5.718153 3.426278 5.354441 7.007222 42 H 4.941386 2.866116 3.708878 6.203375 5.552296 43 H 4.942714 5.336983 7.144180 5.843054 3.495843 44 H 6.458164 4.456028 4.813058 7.234661 7.034377 45 H 6.337544 6.752516 8.532560 6.954211 4.842839 46 H 4.582208 5.547835 6.332992 4.472196 3.733398 47 H 8.292695 8.715638 10.397204 8.667905 6.866067 48 H 7.060906 7.837639 8.700738 6.854975 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785492 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125644 2.427383 0.000000 21 C 3.402182 4.127082 6.925045 4.114163 4.741241 22 C 6.649483 7.239783 1.376703 8.010838 8.519401 23 C 2.366285 2.385796 8.641059 1.387353 1.386598 24 C 7.941665 7.779527 1.463878 9.287671 9.147624 25 C 4.567279 4.128201 7.414639 5.156696 4.759679 26 C 9.123958 9.107420 2.503356 10.490197 10.477671 27 C 8.196581 7.623549 2.482292 9.483075 8.981789 28 C 10.336068 10.121235 3.772442 11.691518 11.500130 29 C 9.523926 8.803136 3.759314 10.793062 10.149166 30 C 10.524844 9.993379 4.270598 11.838411 11.359648 31 C 11.873965 11.218391 5.693939 13.172097 12.572913 32 H 2.772145 3.861168 4.307452 4.003851 4.835293 33 H 4.134295 4.466961 3.699687 5.457697 5.719005 34 H 2.952222 4.199314 4.727009 4.237124 5.201556 35 H 4.537919 3.777420 4.084498 5.554211 4.932913 36 H 3.347709 2.967050 5.334132 4.131289 3.813442 37 H 4.555257 4.597710 4.284875 5.519658 5.551032 38 H 3.973698 2.853279 4.934939 5.020688 4.165382 39 H 3.352964 1.084760 6.559276 3.870448 2.148366 40 H 2.153575 3.868422 8.680667 1.082753 3.412946 41 H 3.841407 2.165386 8.883589 3.402247 1.083672 42 H 3.308112 4.620544 7.162070 3.951153 5.121077 43 H 7.562647 8.271635 2.221468 8.915857 9.539947 44 H 5.448614 4.657846 8.147895 5.913474 5.173055 45 H 9.206935 9.459354 2.733614 10.582671 10.810433 46 H 7.470134 6.706966 2.674757 8.704420 8.043688 47 H 11.248080 11.131765 4.647516 12.615417 12.512336 48 H 9.895691 8.926840 4.628933 11.105556 10.232328 21 22 23 24 25 21 C 0.000000 22 C 6.830809 0.000000 23 C 4.712831 8.830782 0.000000 24 C 8.028581 2.531804 9.800419 0.000000 25 C 2.088026 7.664165 5.218727 8.242004 0.000000 26 C 8.987558 3.009861 11.079726 1.404598 9.261149 27 C 8.382599 3.777857 9.803301 1.404067 8.287906 28 C 10.113118 4.392558 12.197017 2.426399 10.192304 29 C 9.577631 4.954253 11.044889 2.426747 9.312870 30 C 10.390027 5.209883 12.190090 2.806823 10.223477 31 C 11.663816 6.608801 13.463975 4.230176 11.362829 32 H 4.769413 4.220690 4.865255 5.680621 5.927815 33 H 3.261387 3.777095 6.106424 4.772551 3.893307 34 H 2.650042 4.435322 5.188732 6.037724 4.135321 35 H 6.311305 4.899384 5.688738 4.866803 6.504462 36 H 5.949550 5.809695 4.298547 6.363706 6.447208 37 H 6.865289 4.714210 5.933410 5.295508 7.529833 38 H 3.739933 5.586811 5.063408 5.680979 3.226328 39 H 4.611074 7.203525 3.373340 7.386072 4.187533 40 H 4.581875 8.530306 2.162904 10.014673 5.867550 41 H 5.565234 9.384220 2.144960 9.807359 5.254039 42 H 1.081383 6.873663 4.810215 8.374305 3.149098 43 H 7.545308 1.080707 9.798956 2.938018 8.440658 44 H 3.132591 8.506057 5.763974 8.849598 1.081014 45 H 8.994399 2.702581 11.292854 2.164344 9.474668 46 H 7.864773 4.051359 8.926021 2.148191 7.686669 47 H 10.907943 5.048918 13.172278 3.409713 11.036755 48 H 10.014716 5.899606 11.226375 3.410428 9.560352 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138970 8.069403 7.517317 8.391093 33 H 5.747314 5.237167 6.895185 6.474832 7.219710 34 H 6.980734 6.633863 8.245594 7.953587 8.685525 35 H 6.244845 4.596405 7.173155 5.787540 6.985187 36 H 7.692366 6.284768 8.739673 7.524257 8.673985 37 H 6.527732 5.374591 7.590571 6.620297 7.638487 38 H 6.927988 5.496024 7.831783 6.592588 7.692367 39 H 8.742088 7.057046 9.650013 8.146827 9.392443 40 H 11.161126 10.312301 12.409132 11.648438 12.641550 41 H 11.164477 9.507725 12.112958 10.597566 11.862529 42 H 9.276589 8.867995 10.477279 10.116436 10.869421 43 H 2.893353 4.318027 4.226319 5.310339 5.280352 44 H 9.867907 8.764573 10.700648 9.687757 10.624670 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145975 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410578 1.084925 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786444 0.000000 33 H 8.546094 3.311394 0.000000 34 H 10.061590 2.564569 1.776585 0.000000 35 H 8.218777 3.060420 4.287666 4.715515 0.000000 36 H 9.943783 2.496120 4.740909 4.513020 1.773172 37 H 8.929331 2.486957 4.912022 4.842227 1.770630 38 H 8.879525 4.030812 2.561976 3.493697 3.465354 39 H 10.550910 4.311968 4.500812 4.652671 3.455723 40 H 14.000647 4.536971 6.138538 4.707768 6.437375 41 H 13.013007 5.810917 6.567351 6.204281 5.485096 42 H 12.187169 4.674193 3.655984 2.544574 6.692953 43 H 6.607744 5.156988 4.584952 5.190196 5.964520 44 H 11.681447 6.870161 4.781394 5.187327 7.118441 45 H 4.579974 6.829734 5.822017 6.887409 6.744415 46 H 4.593712 5.575038 4.867189 6.222737 3.671464 47 H 2.674479 8.946550 7.720760 9.032051 8.214300 48 H 2.673212 8.048996 7.046297 8.555530 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969080 4.805302 0.000000 39 H 3.119400 4.649207 2.380424 0.000000 40 H 4.944735 6.183249 5.997472 4.953119 0.000000 41 H 4.480631 6.246562 4.717186 2.499203 4.300362 42 H 6.157284 6.977074 4.550375 5.269087 4.181329 43 H 6.856003 5.696094 6.559569 8.254975 9.369700 44 H 7.140079 8.291956 3.748233 4.555860 6.653069 45 H 8.034754 6.818908 7.355799 9.205032 11.167769 46 H 5.409737 4.671952 4.715047 6.089800 9.581728 47 H 9.745106 8.545840 8.813009 10.686378 13.296538 48 H 7.740611 6.970146 6.780669 8.170955 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034353 0.000000 43 H 10.423567 7.522692 0.000000 44 H 5.465061 4.165554 9.284424 0.000000 45 H 11.571651 9.171316 2.215340 10.154819 0.000000 46 H 8.520461 8.398808 4.799555 8.140137 4.297844 47 H 13.147922 11.231772 4.669473 11.549541 2.454401 48 H 10.575692 10.629437 6.335626 9.837675 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478931 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935725 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8924485964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 987. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1349 250. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000389 -0.000003452 -0.000001871 2 9 -0.000000149 -0.000003021 -0.000002025 3 9 0.000000099 0.000001942 -0.000002462 4 8 0.000000200 0.000002038 0.000000702 5 7 -0.000000464 -0.000001416 0.000003208 6 7 0.000000038 0.000000140 -0.000001199 7 7 0.000000025 -0.000000035 0.000004128 8 7 -0.000000307 -0.000001652 0.000005238 9 7 0.000000255 0.000003549 0.000002405 10 6 -0.000000227 0.000000013 -0.000000212 11 6 -0.000000027 -0.000000539 -0.000002375 12 6 -0.000000221 -0.000001868 0.000001237 13 6 -0.000000103 0.000000537 -0.000000939 14 6 0.000000203 0.000001445 -0.000003857 15 6 0.000000058 -0.000001986 -0.000001958 16 6 0.000000220 -0.000000856 -0.000001914 17 6 0.000000381 0.000002594 -0.000000318 18 6 -0.000000057 -0.000001306 -0.000000659 19 6 0.000000011 -0.000000581 -0.000002160 20 6 0.000000417 0.000003146 -0.000001158 21 6 -0.000000344 -0.000002782 0.000003292 22 6 -0.000000172 -0.000004190 -0.000001355 23 6 0.000000287 0.000001507 -0.000001922 24 6 -0.000000072 -0.000000459 -0.000000100 25 6 -0.000000243 0.000000018 0.000005653 26 6 -0.000000166 -0.000001755 0.000000222 27 6 0.000000126 0.000001703 0.000000106 28 6 -0.000000191 -0.000000735 0.000001062 29 6 0.000000136 0.000002723 0.000000724 30 6 0.000000143 0.000001690 0.000001197 31 6 0.000000124 0.000002014 0.000001794 32 1 -0.000000022 -0.000001734 -0.000003157 33 1 -0.000000234 -0.000001970 0.000001966 34 1 -0.000000320 -0.000003365 0.000000497 35 1 0.000000359 0.000002735 -0.000002971 36 1 0.000000398 0.000002094 -0.000004181 37 1 0.000000312 0.000001062 -0.000005275 38 1 0.000000182 0.000001922 0.000002131 39 1 0.000000292 0.000003809 0.000000096 40 1 -0.000000061 -0.000001826 -0.000002846 41 1 0.000000428 0.000004720 -0.000000897 42 1 -0.000000483 -0.000003984 0.000002578 43 1 -0.000000446 -0.000005037 -0.000001168 44 1 -0.000000147 0.000001190 0.000006782 45 1 -0.000000291 -0.000003458 0.000000011 46 1 0.000000283 0.000002682 -0.000000209 47 1 -0.000000200 -0.000001715 0.000001228 48 1 0.000000356 0.000004448 0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000002030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000083 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= -2.00D-11 DEPred=-1.15D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 3.14D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00305 0.00494 0.00517 Eigenvalues --- 0.00724 0.00990 0.01296 0.01416 0.01534 Eigenvalues --- 0.01628 0.01802 0.01905 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02126 0.02147 0.02169 Eigenvalues --- 0.02173 0.02186 0.02206 0.02211 0.02216 Eigenvalues --- 0.02236 0.02239 0.02258 0.02265 0.02273 Eigenvalues --- 0.02366 0.02441 0.02465 0.02806 0.03890 Eigenvalues --- 0.04022 0.04949 0.05127 0.05252 0.05563 Eigenvalues --- 0.05629 0.05668 0.05930 0.06344 0.06822 Eigenvalues --- 0.07658 0.07900 0.08329 0.09262 0.12733 Eigenvalues --- 0.14509 0.15385 0.15874 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16019 0.16051 0.16149 0.16361 0.17324 Eigenvalues --- 0.17660 0.19109 0.19454 0.20909 0.22007 Eigenvalues --- 0.22504 0.22837 0.23162 0.23480 0.23893 Eigenvalues --- 0.24011 0.24425 0.24579 0.24904 0.24984 Eigenvalues --- 0.25066 0.25320 0.25830 0.26216 0.27117 Eigenvalues --- 0.27369 0.28333 0.29326 0.29958 0.30777 Eigenvalues --- 0.32221 0.32885 0.33703 0.34053 0.34315 Eigenvalues --- 0.34453 0.34525 0.34569 0.34863 0.35237 Eigenvalues --- 0.35309 0.35375 0.35403 0.35542 0.35590 Eigenvalues --- 0.35647 0.35746 0.35878 0.35983 0.36378 Eigenvalues --- 0.36782 0.41309 0.41501 0.41898 0.42271 Eigenvalues --- 0.42741 0.43390 0.44987 0.45266 0.46024 Eigenvalues --- 0.46177 0.46695 0.46945 0.47375 0.47415 Eigenvalues --- 0.47908 0.48248 0.48904 0.50114 0.51291 Eigenvalues --- 0.52171 0.53054 0.54669 0.55229 0.58989 Eigenvalues --- 0.62785 0.65036 1.22047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.36950786D-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= 1.42937123D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 -0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26728 A6 1.95068 -0.00000 0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 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A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 A44 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 -0.00000 0.00000 -0.00000 -0.00000 2.08206 A47 2.19992 0.00000 0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06809 0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A74 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A75 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A76 2.09991 -0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A79 2.10065 0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A84 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 A85 3.14217 -0.00000 0.00000 -0.00001 -0.00001 3.14216 D1 0.00802 -0.00000 0.00000 -0.00002 -0.00002 0.00800 D2 -3.12957 -0.00000 0.00000 -0.00001 -0.00001 -3.12958 D3 -0.00649 0.00000 0.00000 0.00002 0.00002 -0.00648 D4 -3.13635 0.00000 0.00000 0.00001 0.00001 -3.13634 D5 -2.87979 0.00000 0.00000 0.00000 0.00000 -2.87979 D6 -0.80471 0.00000 0.00000 -0.00000 -0.00000 -0.80471 D7 1.31819 0.00000 0.00000 -0.00000 -0.00000 1.31819 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01587 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03728 D11 1.04828 -0.00000 0.00000 0.00000 0.00000 1.04828 D12 3.10294 0.00000 0.00000 0.00000 0.00000 3.10295 D13 1.91573 -0.00000 0.00000 0.00000 0.00000 1.91573 D14 -2.28189 -0.00000 0.00000 0.00000 0.00000 -2.28189 D15 -0.22723 0.00000 0.00000 0.00000 0.00000 -0.22722 D16 -0.02264 -0.00000 0.00000 -0.00001 -0.00001 -0.02265 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -2.99076 -0.00000 0.00000 -0.00001 -0.00001 -2.99077 D19 0.16097 0.00000 0.00000 -0.00000 -0.00000 0.16097 D20 -0.00708 0.00000 0.00000 0.00001 0.00001 -0.00706 D21 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D22 0.00193 0.00000 0.00000 -0.00000 -0.00000 0.00192 D23 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D24 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D25 3.12839 -0.00000 0.00000 -0.00000 -0.00000 3.12839 D26 0.01824 0.00000 0.00000 0.00000 0.00000 0.01824 D27 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D30 -0.95090 -0.00000 0.00000 -0.00001 -0.00001 -0.95090 D31 1.21867 -0.00000 0.00000 -0.00001 -0.00001 1.21866 D32 -3.01913 -0.00000 0.00000 -0.00001 -0.00001 -3.01913 D33 -3.01031 -0.00000 0.00000 -0.00001 -0.00001 -3.01031 D34 -0.84074 0.00000 0.00000 -0.00001 -0.00001 -0.84075 D35 1.20465 -0.00000 0.00000 -0.00001 -0.00001 1.20464 D36 1.14564 0.00000 0.00000 -0.00000 -0.00000 1.14563 D37 -2.96799 0.00000 0.00000 -0.00000 -0.00000 -2.96799 D38 -0.92259 0.00000 0.00000 -0.00000 -0.00000 -0.92260 D39 1.28116 0.00000 0.00000 0.00000 0.00000 1.28117 D40 -0.80546 0.00000 0.00000 0.00000 0.00000 -0.80546 D41 -2.90710 0.00000 0.00000 0.00000 0.00000 -2.90709 D42 -2.96371 0.00000 0.00000 0.00000 0.00000 -2.96371 D43 1.23284 0.00000 0.00000 0.00000 0.00000 1.23285 D44 -0.86879 -0.00000 0.00000 0.00000 0.00000 -0.86878 D45 -0.84436 -0.00000 0.00000 0.00000 0.00000 -0.84436 D46 -2.93099 -0.00000 0.00000 0.00000 0.00000 -2.93099 D47 1.25056 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0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.999535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455930 2.590367 2 9 0 -3.561580 -1.046950 1.719172 3 9 0 -6.947927 -0.992628 -1.521509 4 8 0 -0.807796 0.398216 -1.194838 5 7 0 -2.256838 1.996803 0.866953 6 7 0 1.600805 -1.023285 0.196117 7 7 0 -2.030691 2.790707 -0.215271 8 7 0 -3.938345 3.410140 0.846308 9 7 0 8.794323 0.587310 -1.735624 10 6 0 -1.523858 -0.145792 -0.105921 11 6 0 -0.842226 -1.500987 0.250495 12 6 0 -1.428113 0.829449 1.089841 13 6 0 -2.985928 -0.386777 -0.484958 14 6 0 -0.760062 -2.410777 -0.970465 15 6 0 0.517372 -1.309113 0.858001 16 6 0 -3.939321 -0.824076 0.434977 17 6 0 -3.439377 -0.163219 -1.786867 18 6 0 2.690226 -0.895024 1.030101 19 6 0 -5.271881 -1.034887 0.121637 20 6 0 -4.766067 -0.362095 -2.155136 21 6 0 -3.400028 2.371757 1.469689 22 6 0 2.418206 -1.093298 2.365019 23 6 0 -5.660562 -0.795970 -1.188552 24 6 0 3.998457 -0.576512 0.455629 25 6 0 -3.068486 3.618068 -0.172456 26 6 0 5.138327 -0.426441 1.262520 27 6 0 4.131981 -0.414887 -0.932698 28 6 0 6.369665 -0.127672 0.707279 29 6 0 5.358965 -0.116122 -1.500429 30 6 0 6.491017 0.029982 -0.683477 31 6 0 7.755527 0.336214 -1.260688 32 1 0 -1.480882 -1.969963 1.007523 33 1 0 -0.388195 1.150041 1.199665 34 1 0 -1.755135 0.369007 2.022899 35 1 0 -0.120134 -1.965628 -1.733739 36 1 0 -1.752183 -2.572918 -1.399438 37 1 0 -0.343165 -3.381813 -0.694602 38 1 0 -1.067716 1.334346 -1.263664 39 1 0 -2.718086 0.171421 -2.524742 40 1 0 -5.976004 -1.370109 0.872762 41 1 0 -5.106185 -0.186375 -3.168934 42 1 0 -3.783647 1.870498 2.347735 43 1 0 3.092400 -1.056874 3.208857 44 1 0 -3.189180 4.403579 -0.905256 45 1 0 5.064201 -0.543769 2.339111 46 1 0 3.253753 -0.528292 -1.558773 47 1 0 7.242959 -0.014370 1.340697 48 1 0 5.451029 0.005832 -2.574540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429385 0.000000 3 F 8.750137 4.687463 0.000000 4 O 4.497760 4.261840 6.304155 0.000000 5 N 4.899470 3.419512 6.053740 2.984324 0.000000 6 N 2.573565 5.382422 8.719633 3.123584 4.944933 7 N 5.805562 4.562159 6.340276 2.859902 1.361115 8 N 6.986664 4.557356 5.835110 4.799824 2.196682 9 N 9.349198 12.933474 15.822784 9.619194 11.440640 10 C 3.769815 2.880167 5.669352 1.412243 2.464642 11 C 2.837344 3.123787 6.377931 2.386869 3.823046 12 C 3.503007 2.910087 6.372398 2.406349 1.448855 13 C 4.964630 2.371790 4.139919 2.421653 2.835611 14 C 3.988469 4.116148 6.372163 2.818344 5.004319 15 C 1.755700 4.177104 7.841742 2.980804 4.315716 16 C 5.210299 1.357025 3.592764 3.735873 3.312810 17 C 6.203443 3.617764 3.615005 2.755163 3.620339 18 C 2.543062 6.291500 9.970668 4.342692 5.732602 19 C 6.532949 2.340383 2.347519 4.869799 4.340176 20 C 7.367199 4.114617 2.357874 4.143447 4.581883 21 C 5.764499 3.431603 5.731836 4.208829 1.345646 22 C 1.710367 6.014740 10.140990 5.030336 5.800772 23 C 7.480968 3.594937 1.344188 4.997546 4.859015 24 C 3.975581 7.679324 11.131287 5.174380 6.776420 25 C 6.931893 5.058042 6.174830 4.064903 2.089891 26 C 4.687793 8.733953 12.415672 6.486528 7.792115 27 C 4.985243 8.162279 11.110574 5.013108 7.062012 28 C 6.062704 10.024900 13.530480 7.443826 8.885688 29 C 6.297772 9.529343 12.338083 6.195713 8.250419 30 C 6.763713 10.391689 13.503823 7.325964 9.099296 31 C 8.182423 11.784295 14.765683 8.563800 10.369757 32 H 2.792861 2.384890 6.102439 3.303287 4.044391 33 H 3.169866 3.894487 7.417945 2.544593 2.078348 34 H 3.160428 2.315259 6.432881 3.354421 2.058552 35 H 4.442502 4.960858 6.900038 2.520129 5.199036 36 H 4.846364 3.915127 5.432124 3.124318 5.125774 37 H 3.965023 4.651461 7.072119 3.841190 5.918625 38 H 5.097744 4.559302 6.329153 0.973979 2.528318 39 H 6.397148 4.495188 4.500338 2.338651 3.879223 40 H 6.953993 2.578815 2.611448 5.840576 5.016805 41 H 8.319659 5.198074 2.599244 4.766020 5.401244 42 H 5.637974 2.992642 5.760313 4.855217 2.130683 43 H 2.443894 6.818703 11.099039 6.059814 6.589675 44 H 7.884473 6.060905 6.605074 4.668810 3.130903 45 H 4.405024 8.662656 12.625256 6.917838 7.887926 46 H 4.927960 7.580414 10.212309 4.181751 6.528925 47 H 6.755946 10.860365 14.509668 8.450670 9.721903 48 H 7.127423 10.038498 12.483586 6.421093 8.672893 6 7 8 9 10 6 N 0.000000 7 N 5.282379 0.000000 8 N 7.124618 2.269316 0.000000 9 N 7.620521 11.151114 13.294946 0.000000 10 C 3.259560 2.981922 4.402402 10.471782 0.000000 11 C 2.489891 4.477501 5.836104 10.058267 1.558270 12 C 3.661381 2.431656 3.608399 10.608491 1.545997 13 C 4.680504 3.328905 4.134724 11.886434 1.529507 14 C 2.976531 5.407425 6.876425 10.042921 2.541845 15 C 1.301390 4.945003 6.490370 8.878695 2.539504 16 C 5.548850 4.139124 4.254148 12.994199 2.566535 17 C 5.484101 3.630425 4.466707 12.256807 2.548548 18 C 1.377976 6.117403 7.906085 6.863421 4.428362 19 C 6.873099 5.025335 4.696992 14.280722 3.858750 20 C 6.819283 4.602773 4.891170 13.600056 3.841613 21 C 6.177105 2.211265 1.325378 12.734225 3.512921 22 C 2.318875 6.444848 7.936824 7.764959 4.747965 23 C 7.395704 5.194949 4.979764 14.531224 4.325176 24 C 2.452690 6.938220 8.890380 5.399667 5.567479 25 C 6.593958 1.327923 1.355644 12.343226 4.069023 26 C 3.742660 7.995543 9.862989 4.835583 6.807062 27 C 2.837468 6.983484 9.106364 4.835961 5.722280 28 C 4.879081 8.940582 10.899107 3.515386 7.935321 29 C 4.221964 8.044146 10.216735 3.514515 7.022733 30 C 5.079098 8.969968 11.069657 2.592845 8.037579 31 C 6.469244 10.143347 12.273349 1.169492 9.363375 32 H 3.324361 4.945855 5.916977 10.938205 2.137569 33 H 3.112326 2.718753 4.223325 9.656668 2.161821 34 H 4.066687 3.309073 3.924189 11.201126 2.202358 35 H 2.752088 5.345905 7.080556 9.272812 2.816387 36 H 4.023640 5.499844 6.754233 11.014937 2.759757 37 H 3.183560 6.416970 7.837752 10.016553 3.494627 38 H 3.848426 2.036525 4.123277 9.901547 1.933712 39 H 5.242443 3.559049 4.831389 11.546914 2.716156 40 H 7.614865 5.836241 5.196492 15.126061 4.719998 41 H 7.550344 5.200558 5.515518 13.995609 4.713466 42 H 6.480413 3.238616 2.156087 13.286298 3.897756 43 H 3.361932 7.264612 8.658363 7.724193 5.755663 44 H 7.321736 2.102269 2.148522 12.603879 4.910093 45 H 4.100911 8.245064 9.945235 5.638849 7.038401 46 H 2.461076 6.383266 8.545287 5.654535 5.008258 47 H 5.844816 9.812750 11.704412 3.497499 8.886341 48 H 4.853849 8.324531 10.557077 3.495641 7.400414 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047421 0.000000 15 C 1.501462 2.900364 3.863594 2.487728 0.000000 16 C 3.175569 3.077199 1.395159 3.821070 4.502924 17 C 3.561693 3.647741 1.396625 3.591205 4.895331 18 C 3.667859 4.465209 5.896816 4.266644 2.218644 19 C 4.455972 4.380378 2.452261 4.841721 5.842335 20 C 4.741378 4.805370 2.441106 4.652807 6.155532 21 C 4.798638 2.532084 3.406117 5.983010 5.410083 22 C 3.907408 4.485220 6.150300 4.791929 2.435333 23 C 5.077821 5.074119 2.795738 5.164307 6.528290 24 C 4.932439 5.641509 7.049989 5.295449 3.580022 25 C 5.598200 3.472840 4.017867 6.504814 6.180399 26 C 6.160021 6.687691 8.310161 6.611717 4.721861 27 C 5.227074 6.045965 7.132033 5.283663 4.131785 28 C 7.355679 7.865608 9.434812 7.672053 5.972257 29 C 6.590778 7.325847 8.410807 6.556584 5.516017 30 C 7.549346 8.154535 9.488181 7.656227 6.312984 31 C 8.920781 9.492498 10.793670 8.952398 7.719250 32 H 1.095860 2.801118 2.645588 2.150892 2.110000 33 H 2.852195 1.093742 3.456585 4.186547 2.642769 34 H 2.733440 1.090663 2.894029 4.204474 3.055710 35 H 2.162059 4.182807 3.502143 1.090987 2.748554 36 H 2.167795 4.228194 2.671631 1.092982 3.441528 37 H 2.163280 4.700647 3.999799 1.092161 2.728953 38 H 3.222210 2.433885 2.692245 3.769159 3.741904 39 H 3.744027 3.893873 2.131677 3.594075 4.909493 40 H 5.173009 5.056529 3.427959 5.629079 6.493680 41 H 5.621570 5.718153 3.426278 5.354439 7.007221 42 H 4.941384 2.866115 3.708880 6.203372 5.552297 43 H 4.942714 5.336992 7.144185 5.843051 3.495843 44 H 6.458162 4.456027 4.813052 7.234660 7.034377 45 H 6.337544 6.752522 8.532560 6.954211 4.842839 46 H 4.582208 5.547836 6.332987 4.472199 3.733398 47 H 8.292695 8.715644 10.397203 8.667905 6.866067 48 H 7.060906 7.837643 8.700733 6.854977 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656583 6.785490 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125641 2.427383 0.000000 21 C 3.402178 4.127082 6.925048 4.114159 4.741241 22 C 6.649488 7.239784 1.376703 8.010843 8.519403 23 C 2.366285 2.385796 8.641058 1.387353 1.386598 24 C 7.941665 7.779523 1.463878 9.287670 9.147620 25 C 4.567272 4.128197 7.414641 5.156688 4.759674 26 C 9.123959 9.107417 2.503356 10.490197 10.477668 27 C 8.196578 7.623543 2.482292 9.483071 8.981782 28 C 10.336069 10.121231 3.772442 11.691518 11.500126 29 C 9.523923 8.803129 3.759314 10.793058 10.149158 30 C 10.524843 9.993374 4.270598 11.838408 11.359641 31 C 11.873964 11.218385 5.693939 13.172095 12.572906 32 H 2.772145 3.861170 4.307452 4.003852 4.835296 33 H 4.134294 4.466961 3.699692 5.457696 5.719004 34 H 2.952222 4.199315 4.727014 4.237123 5.201557 35 H 4.537914 3.777417 4.084498 5.554205 4.932909 36 H 3.347701 2.967048 5.334133 4.131280 3.813439 37 H 4.555251 4.597709 4.284877 5.519651 5.551029 38 H 3.973698 2.853281 4.934934 5.020689 4.165385 39 H 3.352964 1.084760 6.559272 3.870448 2.148366 40 H 2.153575 3.868422 8.680668 1.082753 3.412947 41 H 3.841407 2.165386 8.883586 3.402247 1.083672 42 H 3.308112 4.620547 7.162073 3.951154 5.121080 43 H 7.562653 8.271638 2.221467 8.915863 9.539950 44 H 5.448606 4.657840 8.147896 5.913465 5.173048 45 H 9.206938 9.459352 2.733614 10.582673 10.810431 46 H 7.470130 6.706958 2.674757 8.704415 8.043679 47 H 11.248082 11.131761 4.647516 12.615418 12.512333 48 H 9.895687 8.926832 4.628933 11.105551 10.232318 21 22 23 24 25 21 C 0.000000 22 C 6.830817 0.000000 23 C 4.712829 8.830785 0.000000 24 C 8.028586 2.531804 9.800416 0.000000 25 C 2.088026 7.664172 5.218721 8.242007 0.000000 26 C 8.987565 3.009860 11.079725 1.404598 9.261155 27 C 8.382602 3.777857 9.803295 1.404067 8.287908 28 C 10.113126 4.392558 12.197015 2.426399 10.192311 29 C 9.577635 4.954253 11.044883 2.426748 9.312874 30 C 10.390034 5.209883 12.190085 2.806823 10.223483 31 C 11.663824 6.608801 13.463970 4.230175 11.362837 32 H 4.769408 4.220690 4.865257 5.680621 5.927809 33 H 3.261386 3.777103 6.106423 4.772557 3.893306 34 H 2.650042 4.435331 5.188733 6.037729 4.135320 35 H 6.311305 4.899382 5.688733 4.866803 6.504464 36 H 5.949546 5.809694 4.298540 6.363707 6.447204 37 H 6.865286 4.714207 5.933405 5.295510 7.529831 38 H 3.739936 5.586810 5.063410 5.680974 3.226330 39 H 4.611075 7.203524 3.373340 7.386066 4.187530 40 H 4.581871 8.530311 2.162904 10.014673 5.867542 41 H 5.565235 9.384220 2.144960 9.807353 5.254035 42 H 1.081382 6.873671 4.810217 8.374310 3.149098 43 H 7.545320 1.080707 9.798961 2.938018 8.440669 44 H 3.132590 8.506064 5.763966 8.849601 1.081014 45 H 8.994407 2.702581 11.292854 2.164344 9.474675 46 H 7.864774 4.051359 8.926014 2.148192 7.686669 47 H 10.907952 5.048917 13.172276 3.409713 11.036763 48 H 10.014720 5.899606 11.226367 3.410428 9.560356 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138970 8.069403 7.517317 8.391093 33 H 5.747320 5.237172 6.895192 6.474838 7.219717 34 H 6.980740 6.633867 8.245600 7.953591 8.685530 35 H 6.244844 4.596406 7.173154 5.787541 6.985186 36 H 7.692367 6.284769 8.739673 7.524258 8.673986 37 H 6.527733 5.374595 7.590572 6.620300 7.638489 38 H 6.927983 5.496017 7.831778 6.592582 7.692362 39 H 8.742083 7.057038 9.650007 8.146818 9.392435 40 H 11.161128 10.312299 12.409133 11.648435 12.641549 41 H 11.164472 9.507717 12.112952 10.597556 11.862521 42 H 9.276596 8.867998 10.477286 10.116441 10.869428 43 H 2.893352 4.318027 4.226319 5.310339 5.280352 44 H 9.867913 8.764575 10.700655 9.687761 10.624676 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786444 0.000000 33 H 8.546102 3.311391 0.000000 34 H 10.061596 2.564563 1.776585 0.000000 35 H 8.218776 3.060420 4.287671 4.715515 0.000000 36 H 9.943783 2.496121 4.740910 4.513017 1.773173 37 H 8.929332 2.486956 4.912024 4.842223 1.770630 38 H 8.879521 4.030812 2.561974 3.493697 3.465359 39 H 10.550903 4.311971 4.500811 4.652672 3.455722 40 H 14.000646 4.536971 6.138537 4.707768 6.437368 41 H 13.012998 5.810920 6.567351 6.204282 5.485092 42 H 12.187176 4.674188 3.655983 2.544573 6.692953 43 H 6.607743 5.156987 4.584962 5.190206 5.964517 44 H 11.681455 6.870155 4.781393 5.187325 7.118443 45 H 4.579974 6.829734 5.822023 6.887416 6.744414 46 H 4.593712 5.575039 4.867193 6.222739 3.671466 47 H 2.674480 8.946550 7.720768 9.032059 8.214299 48 H 2.673212 8.048996 7.046303 8.555533 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805306 0.000000 39 H 3.119402 4.649208 2.380427 0.000000 40 H 4.944726 6.183241 5.997473 4.953119 0.000000 41 H 4.480629 6.246560 4.717189 2.499203 4.300363 42 H 6.157280 6.977070 4.550378 5.269091 4.181329 43 H 6.856001 5.696090 6.559569 8.254975 9.369708 44 H 7.140076 8.291955 3.748234 4.555857 6.653060 45 H 8.034754 6.818908 7.355794 9.205029 11.167773 46 H 5.409738 4.671958 4.715040 6.089790 9.581724 47 H 9.745105 8.545840 8.813005 10.686372 13.296540 48 H 7.740612 6.970150 6.780663 8.170945 12.014750 41 42 43 44 45 41 H 0.000000 42 H 6.034357 0.000000 43 H 10.423569 7.522703 0.000000 44 H 5.465055 4.165554 9.284435 0.000000 45 H 11.571648 9.171323 2.215340 10.154825 0.000000 46 H 8.520451 8.398809 4.799555 8.140136 4.297844 47 H 13.147917 11.231780 4.669472 11.549550 2.454400 48 H 10.575681 10.629441 6.335626 9.837678 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8929595417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2407 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3227 564. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000005065 -0.000002122 2 9 -0.000000262 -0.000003012 -0.000001968 3 9 0.000000068 0.000001931 -0.000002486 4 8 0.000000047 0.000001754 0.000000548 5 7 -0.000000614 -0.000001922 0.000003321 6 7 0.000000020 -0.000000794 -0.000001262 7 7 -0.000000145 0.000000486 0.000004548 8 7 -0.000000398 -0.000002022 0.000004677 9 7 0.000000209 0.000003076 0.000002362 10 6 -0.000000117 -0.000000092 -0.000000144 11 6 -0.000000006 -0.000000364 -0.000002344 12 6 -0.000000195 -0.000002038 0.000001195 13 6 0.000000027 0.000000572 -0.000001082 14 6 0.000000312 0.000001495 -0.000003723 15 6 -0.000000296 -0.000000476 -0.000001877 16 6 0.000000251 -0.000000921 -0.000001855 17 6 0.000000417 0.000002585 -0.000000321 18 6 0.000000130 -0.000001775 -0.000000696 19 6 -0.000000113 -0.000000609 -0.000002207 20 6 0.000000414 0.000003138 -0.000001154 21 6 0.000000113 -0.000002264 0.000003732 22 6 -0.000000561 -0.000002956 -0.000001175 23 6 0.000000390 0.000001541 -0.000001830 24 6 -0.000000048 -0.000000599 -0.000000205 25 6 -0.000000345 0.000000444 0.000005435 26 6 -0.000000187 -0.000001683 0.000000170 27 6 0.000000121 0.000001726 0.000000206 28 6 -0.000000151 -0.000000825 0.000000877 29 6 0.000000208 0.000002703 0.000000780 30 6 0.000000154 0.000001286 0.000001169 31 6 0.000000174 0.000002964 0.000001913 32 1 0.000000015 -0.000001783 -0.000003239 33 1 -0.000000302 -0.000001917 0.000001966 34 1 -0.000000321 -0.000003346 0.000000492 35 1 0.000000368 0.000002738 -0.000003022 36 1 0.000000398 0.000002084 -0.000004177 37 1 0.000000339 0.000001022 -0.000005323 38 1 0.000000075 0.000001908 0.000002169 39 1 0.000000321 0.000003843 0.000000048 40 1 -0.000000048 -0.000001817 -0.000002870 41 1 0.000000430 0.000004717 -0.000000865 42 1 -0.000000450 -0.000004028 0.000002615 43 1 -0.000000410 -0.000004879 -0.000001065 44 1 -0.000000171 0.000001236 0.000006741 45 1 -0.000000327 -0.000003451 0.000000073 46 1 0.000000242 0.000002671 -0.000000204 47 1 -0.000000196 -0.000001718 0.000001197 48 1 0.000000379 0.000004437 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006741 RMS 0.000002034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000511 RMS 0.000000105 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= 1.18D-11 DEPred=-2.00D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00223 0.00301 0.00493 0.00534 Eigenvalues --- 0.00720 0.00994 0.01314 0.01411 0.01536 Eigenvalues --- 0.01628 0.01802 0.01901 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02191 0.02207 0.02212 0.02229 Eigenvalues --- 0.02235 0.02257 0.02265 0.02273 0.02334 Eigenvalues --- 0.02392 0.02439 0.02468 0.02822 0.03881 Eigenvalues --- 0.04033 0.04951 0.05128 0.05269 0.05573 Eigenvalues --- 0.05629 0.05670 0.05933 0.06380 0.06872 Eigenvalues --- 0.07655 0.07918 0.08333 0.09265 0.12746 Eigenvalues --- 0.14480 0.15362 0.15837 0.15985 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16019 0.16054 0.16136 0.16377 0.17261 Eigenvalues --- 0.17684 0.19101 0.19424 0.20958 0.22006 Eigenvalues --- 0.22500 0.22828 0.23130 0.23508 0.23890 Eigenvalues --- 0.24014 0.24427 0.24592 0.24900 0.24990 Eigenvalues --- 0.25063 0.25326 0.25823 0.26217 0.27104 Eigenvalues --- 0.27336 0.28329 0.29271 0.29960 0.30807 Eigenvalues --- 0.32236 0.32896 0.33724 0.34067 0.34318 Eigenvalues --- 0.34462 0.34527 0.34574 0.34866 0.35235 Eigenvalues --- 0.35309 0.35375 0.35402 0.35539 0.35592 Eigenvalues --- 0.35645 0.35746 0.35881 0.35983 0.36416 Eigenvalues --- 0.36809 0.41367 0.41505 0.41893 0.42280 Eigenvalues --- 0.42761 0.43432 0.45058 0.45263 0.45983 Eigenvalues --- 0.46150 0.46697 0.46959 0.47375 0.47432 Eigenvalues --- 0.47924 0.48290 0.48910 0.50188 0.51361 Eigenvalues --- 0.52190 0.53057 0.54694 0.55317 0.58978 Eigenvalues --- 0.62958 0.64973 1.22011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.54640656D-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= 1.42249799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21002 -0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 -0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 0.00000 0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93247 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 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2.10408 A59 2.25107 -0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08396 -0.00000 0.00000 0.00000 0.00000 2.08396 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A64 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 -0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07348 0.00000 0.00000 -0.00000 -0.00000 2.07348 A74 2.09842 -0.00000 0.00000 0.00000 0.00000 2.09842 A75 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.938524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761980 -1.455959 2.590355 2 9 0 -3.561571 -1.046946 1.719177 3 9 0 -6.947939 -0.992630 -1.521482 4 8 0 -0.807807 0.398210 -1.194856 5 7 0 -2.256827 1.996805 0.866946 6 7 0 1.600805 -1.023292 0.196110 7 7 0 -2.030687 2.790708 -0.215280 8 7 0 -3.938330 3.410148 0.846315 9 7 0 8.794328 0.587313 -1.735604 10 6 0 -1.523860 -0.145795 -0.105932 11 6 0 -0.842227 -1.500990 0.250481 12 6 0 -1.428105 0.829448 1.089828 13 6 0 -2.985933 -0.386778 -0.484958 14 6 0 -0.760058 -2.410775 -0.970483 15 6 0 0.517370 -1.309118 0.857991 16 6 0 -3.939321 -0.824075 0.434984 17 6 0 -3.439390 -0.163223 -1.786865 18 6 0 2.690222 -0.895029 1.030098 19 6 0 -5.271882 -1.034886 0.121653 20 6 0 -4.766083 -0.362100 -2.155124 21 6 0 -3.400006 2.371769 1.469697 22 6 0 2.418197 -1.093299 2.365015 23 6 0 -5.660572 -0.795972 -1.188534 24 6 0 3.998455 -0.576513 0.455632 25 6 0 -3.068480 3.618072 -0.172457 26 6 0 5.138320 -0.426433 1.262528 27 6 0 4.131986 -0.414893 -0.932695 28 6 0 6.369660 -0.127661 0.707291 29 6 0 5.358970 -0.116125 -1.500421 30 6 0 6.491018 0.029988 -0.683464 31 6 0 7.755529 0.336225 -1.260671 32 1 0 -1.480884 -1.969970 1.007504 33 1 0 -0.388185 1.150038 1.199645 34 1 0 -1.755121 0.369008 2.022888 35 1 0 -0.120128 -1.965624 -1.733754 36 1 0 -1.752177 -2.572915 -1.399460 37 1 0 -0.343161 -3.381813 -0.694622 38 1 0 -1.067729 1.334340 -1.263683 39 1 0 -2.718104 0.171413 -2.524746 40 1 0 -5.976002 -1.370105 0.872783 41 1 0 -5.106207 -0.186382 -3.168921 42 1 0 -3.783616 1.870514 2.347748 43 1 0 3.092388 -1.056872 3.208857 44 1 0 -3.189179 4.403581 -0.905259 45 1 0 5.064189 -0.543756 2.339119 46 1 0 3.253760 -0.528305 -1.558774 47 1 0 7.242950 -0.014351 1.340713 48 1 0 5.451040 0.005825 -2.574533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429372 0.000000 3 F 8.750128 4.687463 0.000000 4 O 4.497777 4.261841 6.304153 0.000000 5 N 4.899482 3.419514 6.053746 2.984325 0.000000 6 N 2.573565 5.382418 8.719638 3.123598 4.944930 7 N 5.805580 4.562161 6.340283 2.859904 1.361115 8 N 6.986672 4.557359 5.835124 4.799826 2.196682 9 N 9.349198 12.933467 15.822801 9.619208 11.440628 10 C 3.769822 2.880167 5.669352 1.412243 2.464644 11 C 2.837344 3.123789 6.377931 2.386869 3.823048 12 C 3.503018 2.910088 6.372400 2.406350 1.448855 13 C 4.964630 2.371790 4.139919 2.421652 2.835615 14 C 3.988463 4.116160 6.372174 2.818337 5.004321 15 C 1.755700 4.177096 7.841740 2.980813 4.315713 16 C 5.210291 1.357025 3.592764 3.735872 3.312814 17 C 6.203444 3.617764 3.615005 2.755161 3.620344 18 C 2.543061 6.291489 9.970669 4.342706 5.732593 19 C 6.532938 2.340383 2.347519 4.869798 4.340181 20 C 7.367196 4.114617 2.357874 4.143445 4.581889 21 C 5.764504 3.431612 5.731856 4.208833 1.345646 22 C 1.710367 6.014722 10.140981 5.030346 5.800759 23 C 7.480960 3.594937 1.344188 4.997544 4.859021 24 C 3.975580 7.679314 11.131293 5.174394 6.776408 25 C 6.931908 5.058044 6.174840 4.064905 2.089891 26 C 4.687793 8.733938 12.415674 6.486539 7.792097 27 C 4.985242 8.162275 11.110589 5.013124 7.062006 28 C 6.062704 10.024886 13.530486 7.443838 8.885670 29 C 6.297772 9.529339 12.338101 6.195728 8.250411 30 C 6.763713 10.391681 13.503836 7.325978 9.099282 31 C 8.182423 11.784286 14.765698 8.563813 10.369742 32 H 2.792859 2.384892 6.102430 3.303287 4.044397 33 H 3.169886 3.894488 7.417947 2.544595 2.078348 34 H 3.160431 2.315260 6.432883 3.354421 2.058552 35 H 4.442498 4.960870 6.900057 2.520124 5.199035 36 H 4.846359 3.915148 5.432139 3.124305 5.125779 37 H 3.965012 4.651472 7.072127 3.841185 5.918627 38 H 5.097766 4.559301 6.329148 0.973979 2.528319 39 H 6.397154 4.495188 4.500338 2.338649 3.879228 40 H 6.953979 2.578815 2.611447 5.840575 5.016810 41 H 8.319658 5.198074 2.599244 4.766018 5.401250 42 H 5.637972 2.992654 5.760336 4.855221 2.130683 43 H 2.443893 6.818681 11.099027 6.059824 6.589657 44 H 7.884490 6.060906 6.605082 4.668811 3.130904 45 H 4.405024 8.662637 12.625251 6.917848 7.887904 46 H 4.927959 7.580415 10.212329 4.181769 6.528926 47 H 6.755946 10.860348 14.509670 8.450681 9.721881 48 H 7.127423 10.038497 12.483610 6.421108 8.672889 6 7 8 9 10 6 N 0.000000 7 N 5.282383 0.000000 8 N 7.124617 2.269315 0.000000 9 N 7.620521 11.151111 13.294934 0.000000 10 C 3.259564 2.981925 4.402405 10.471785 0.000000 11 C 2.489891 4.477504 5.836107 10.058267 1.558271 12 C 3.661375 2.431656 3.608399 10.608479 1.545998 13 C 4.680509 3.328910 4.134731 11.886443 1.529507 14 C 2.976529 5.407426 6.876432 10.042920 2.541845 15 C 1.301390 4.945005 6.490367 8.878695 2.539505 16 C 5.548850 4.139128 4.254155 12.994201 2.566535 17 C 5.484110 3.630431 4.466717 12.256826 2.548547 18 C 1.377976 6.117402 7.906076 6.863422 4.428364 19 C 6.873100 5.025340 4.697002 14.280728 3.858750 20 C 6.819291 4.602780 4.891183 13.600078 3.841612 21 C 6.177101 2.211265 1.325378 12.734206 3.512927 22 C 2.318875 6.444842 7.936807 7.764959 4.747963 23 C 7.395709 5.194956 4.979777 14.531239 4.325176 24 C 2.452690 6.938217 8.890369 5.399667 5.567480 25 C 6.593961 1.327923 1.355644 12.343222 4.069026 26 C 3.742660 7.995534 9.862969 4.835584 6.807061 27 C 2.837468 6.983487 9.106361 4.835961 5.722284 28 C 4.879081 8.940572 10.899086 3.515387 7.935320 29 C 4.221964 8.044147 10.216730 3.514515 7.022737 30 C 5.079098 8.969962 11.069643 2.592845 8.037581 31 C 6.469244 10.143340 12.273334 1.169492 9.363376 32 H 3.324360 4.945860 5.916983 10.938205 2.137569 33 H 3.112318 2.718754 4.223324 9.656650 2.161821 34 H 4.066677 3.309073 3.924189 11.201107 2.202358 35 H 2.752085 5.345904 7.080561 9.272810 2.816389 36 H 4.023638 5.499845 6.754244 11.014936 2.759757 37 H 3.183556 6.416971 7.837758 10.016552 3.494627 38 H 3.848441 2.036528 4.123278 9.901562 1.933712 39 H 5.242456 3.559056 4.831398 11.546939 2.716155 40 H 7.614865 5.836245 5.196502 15.126064 4.719999 41 H 7.550355 5.200566 5.515532 13.995637 4.713466 42 H 6.480405 3.238616 2.156087 13.286273 3.897762 43 H 3.361932 7.264604 8.658340 7.724193 5.755660 44 H 7.321742 2.102269 2.148522 12.603881 4.910095 45 H 4.100911 8.245051 9.945208 5.638849 7.038397 46 H 2.461075 6.383276 8.545293 5.654535 5.008265 47 H 5.844816 9.812737 11.704386 3.497500 8.886339 48 H 4.853849 8.324535 10.557077 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527051 0.000000 14 C 1.524865 3.897462 3.047428 0.000000 15 C 1.501462 2.900359 3.863593 2.487727 0.000000 16 C 3.175570 3.077200 1.395159 3.821081 4.502920 17 C 3.561692 3.647742 1.396625 3.591209 4.895332 18 C 3.667859 4.465199 5.896817 4.266644 2.218644 19 C 4.455973 4.380380 2.452261 4.841734 5.842331 20 C 4.741376 4.805372 2.441106 4.652814 6.155532 21 C 4.798644 2.532084 3.406129 5.983020 5.410078 22 C 3.907408 4.485208 6.150296 4.791931 2.435333 23 C 5.077821 5.074121 2.795739 5.164317 6.528288 24 C 4.932439 5.641497 7.049992 5.295448 3.580023 25 C 5.598203 3.472841 4.017872 6.504818 6.180400 26 C 6.160021 6.687675 8.310160 6.611718 4.721861 27 C 5.227074 6.045956 7.132042 5.283660 4.131785 28 C 7.355680 7.865591 9.434814 7.672054 5.972257 29 C 6.590779 7.325837 8.410816 6.556582 5.516017 30 C 7.549347 8.154521 9.488187 7.656227 6.312984 31 C 8.920782 9.492483 10.793677 8.952399 7.719251 32 H 1.095860 2.801125 2.645583 2.150891 2.109999 33 H 2.852195 1.093742 3.456586 4.186542 2.642765 34 H 2.733441 1.090663 2.894029 4.204476 3.055701 35 H 2.162059 4.182803 3.502154 1.090987 2.748553 36 H 2.167795 4.228197 2.671640 1.092982 3.441527 37 H 2.163280 4.700647 3.999804 1.092161 2.728953 38 H 3.222210 2.433886 2.692242 3.769153 3.741913 39 H 3.744025 3.893873 2.131677 3.594075 4.909498 40 H 5.173010 5.056531 3.427959 5.629093 6.493674 41 H 5.621568 5.718154 3.426278 5.354443 7.007222 42 H 4.941390 2.866115 3.708893 6.203386 5.552290 43 H 4.942714 5.336978 7.144177 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234662 7.034379 45 H 6.337544 6.752503 8.532556 6.954213 4.842839 46 H 4.582208 5.547833 6.333000 4.472194 3.733397 47 H 8.292695 8.715626 10.397203 8.667907 6.866067 48 H 7.060907 7.837635 8.700746 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656578 6.785497 0.000000 19 C 1.385041 2.785725 8.014982 0.000000 20 C 2.757828 1.391144 8.125647 2.427383 0.000000 21 C 3.402192 4.127097 6.925034 4.114176 4.741259 22 C 6.649476 7.239783 1.376703 8.010830 8.519400 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941662 7.779533 1.463878 9.287669 9.147631 25 C 4.567277 4.128206 7.414639 5.156695 4.759684 26 C 9.123952 9.107424 2.503356 10.490192 10.477675 27 C 8.196582 7.623560 2.482292 9.483078 8.981800 28 C 10.336064 10.121241 3.772442 11.691515 11.500137 29 C 9.523928 8.803148 3.759314 10.793066 10.149179 30 C 10.524843 9.993389 4.270598 11.838412 11.359658 31 C 11.873965 11.218401 5.693939 13.172099 12.572925 32 H 2.772141 3.861162 4.307451 4.003845 4.835286 33 H 4.134295 4.466961 3.699680 5.457697 5.719006 34 H 2.952222 4.199315 4.726997 4.237125 5.201558 35 H 4.537928 3.777429 4.084497 5.554222 4.932924 36 H 3.347719 2.967049 5.334132 4.131300 3.813444 37 H 4.555260 4.597710 4.284877 5.519661 5.551033 38 H 3.973696 2.853277 4.934949 5.020686 4.165380 39 H 3.352964 1.084760 6.559284 3.870448 2.148365 40 H 2.153576 3.868422 8.680661 1.082753 3.412947 41 H 3.841406 2.165386 8.883594 3.402247 1.083672 42 H 3.308129 4.620563 7.162054 3.951175 5.121100 43 H 7.562637 8.271635 2.221467 8.915846 9.539945 44 H 5.448609 4.657847 8.147898 5.913470 5.173055 45 H 9.206927 9.459355 2.733614 10.582662 10.810433 46 H 7.470138 6.706979 2.674757 8.704426 8.043702 47 H 11.248074 11.131769 4.647516 12.615412 12.512341 48 H 9.895696 8.926855 4.628933 11.105564 10.232344 21 22 23 24 25 21 C 0.000000 22 C 6.830796 0.000000 23 C 4.712848 8.830777 0.000000 24 C 8.028569 2.531804 9.800421 0.000000 25 C 2.088026 7.664164 5.218730 8.242003 0.000000 26 C 8.987539 3.009860 11.079726 1.404598 9.261143 27 C 8.382593 3.777857 9.803309 1.404067 8.287911 28 C 10.113099 4.392558 12.197019 2.426399 10.192299 29 C 9.577624 4.954253 11.044899 2.426748 9.312875 30 C 10.390014 5.209883 12.190096 2.806823 10.223476 31 C 11.663803 6.608801 13.463983 4.230176 11.362829 32 H 4.769418 4.220690 4.865249 5.680620 5.927814 33 H 3.261383 3.777092 6.106425 4.772541 3.893307 34 H 2.650041 4.435310 5.188734 6.037710 4.135320 35 H 6.311313 4.899382 5.688750 4.866802 6.504467 36 H 5.949563 5.809695 4.298554 6.363707 6.447209 37 H 6.865296 4.714210 5.933412 5.295510 7.529834 38 H 3.739939 5.586820 5.063406 5.680989 3.226331 39 H 4.611088 7.203530 3.373339 7.386082 4.187539 40 H 4.581887 8.530296 2.162904 10.014669 5.867549 41 H 5.565253 9.384221 2.144960 9.807368 5.254046 42 H 1.081382 6.873643 4.810239 8.374287 3.149098 43 H 7.545292 1.080707 9.798950 2.938018 8.440656 44 H 3.132590 8.506059 5.763973 8.849602 1.081014 45 H 8.994375 2.702581 11.292850 2.164344 9.474658 46 H 7.864774 4.051359 8.926032 2.148191 7.686679 47 H 10.907920 5.048917 13.172278 3.409713 11.036747 48 H 10.014714 5.899606 11.226388 3.410428 9.560361 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391093 33 H 5.747301 5.237158 6.895171 6.474822 7.219698 34 H 6.980717 6.633853 8.245577 7.953576 8.685510 35 H 6.244845 4.596404 7.173155 5.787539 6.985186 36 H 7.692368 6.284767 8.739674 7.524256 8.673985 37 H 6.527737 5.374591 7.590575 6.620297 7.638489 38 H 6.927995 5.496035 7.831790 6.592599 7.692376 39 H 8.742097 7.057060 9.650023 8.146843 9.392456 40 H 11.161118 10.312303 12.409126 11.648440 12.641548 41 H 11.164484 9.507740 12.112967 10.597583 11.862543 42 H 9.276563 8.867985 10.477252 10.116424 10.869402 43 H 2.893353 4.318027 4.226319 5.310339 5.280352 44 H 9.867906 8.764582 10.700648 9.687766 10.624675 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145975 3.399661 47 H 2.146018 3.873877 1.084757 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786444 0.000000 33 H 8.546082 3.311398 0.000000 34 H 10.061575 2.564572 1.776584 0.000000 35 H 8.218776 3.060420 4.287660 4.715514 0.000000 36 H 9.943783 2.496121 4.740907 4.513024 1.773172 37 H 8.929333 2.486956 4.912020 4.842226 1.770630 38 H 8.879534 4.030813 2.561978 3.493698 3.465353 39 H 10.550925 4.311963 4.500812 4.652672 3.455731 40 H 14.000647 4.536967 6.138539 4.707769 6.437386 41 H 13.013023 5.810910 6.567352 6.204282 5.485106 42 H 12.187149 4.674200 3.655979 2.544572 6.692963 43 H 6.607744 5.156987 4.584950 5.190182 5.964518 44 H 11.681453 6.870159 4.781394 5.187326 7.118444 45 H 4.579974 6.829734 5.822003 6.887390 6.744415 46 H 4.593713 5.575037 4.867183 6.222730 3.671461 47 H 2.674479 8.946550 7.720746 9.032033 8.214300 48 H 2.673213 8.048996 7.046289 8.555521 5.969207 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969073 4.805302 0.000000 39 H 3.119394 4.649206 2.380422 0.000000 40 H 4.944748 6.183253 5.997470 4.953119 0.000000 41 H 4.480630 6.246562 4.717184 2.499203 4.300363 42 H 6.157302 6.977083 4.550381 5.269104 4.181350 43 H 6.856003 5.696095 6.559579 8.254980 9.369687 44 H 7.140077 8.291956 3.748234 4.555863 6.653064 45 H 8.034756 6.818914 7.355804 9.205038 11.167757 46 H 5.409734 4.671949 4.715061 6.089817 9.581733 47 H 9.745107 8.545845 8.813015 10.686387 13.296530 48 H 7.740609 6.970145 6.780680 8.170973 12.014760 41 42 43 44 45 41 H 0.000000 42 H 6.034377 0.000000 43 H 10.423567 7.522667 0.000000 44 H 5.465064 4.165554 9.284426 0.000000 45 H 11.571654 9.171284 2.215340 10.154813 0.000000 46 H 8.520477 8.398805 4.799555 8.140151 4.297844 47 H 13.147930 11.231741 4.669473 11.549538 2.454401 48 H 10.575713 10.629430 6.335626 9.837688 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478931 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935726 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8922698798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3515. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3515. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2586 183. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000656 -0.000002869 -0.000001759 2 9 -0.000000152 -0.000003004 -0.000002033 3 9 0.000000257 0.000001964 -0.000002451 4 8 0.000000353 0.000001946 0.000000571 5 7 -0.000000078 -0.000001095 0.000003479 6 7 -0.000000279 0.000000347 -0.000001027 7 7 -0.000000356 -0.000000021 0.000003984 8 7 -0.000000078 -0.000001135 0.000005433 9 7 0.000000053 0.000003502 0.000002483 10 6 -0.000000080 0.000000026 0.000000000 11 6 0.000000216 -0.000000672 -0.000002349 12 6 -0.000000095 -0.000001838 0.000001297 13 6 0.000000202 0.000000509 -0.000000814 14 6 0.000000231 0.000001518 -0.000003846 15 6 0.000000395 -0.000002393 -0.000002242 16 6 -0.000000202 -0.000001043 -0.000001511 17 6 0.000000144 0.000002667 -0.000000806 18 6 -0.000000129 -0.000001018 -0.000000860 19 6 -0.000000103 -0.000000534 -0.000002452 20 6 0.000000144 0.000003071 -0.000001088 21 6 -0.000000741 -0.000003400 0.000002941 22 6 -0.000000172 -0.000004724 -0.000001299 23 6 0.000000466 0.000001536 -0.000001793 24 6 -0.000000123 -0.000000411 -0.000000185 25 6 -0.000000143 -0.000000112 0.000005413 26 6 -0.000000087 -0.000001753 0.000000250 27 6 0.000000174 0.000001711 0.000000031 28 6 -0.000000189 -0.000000718 0.000000878 29 6 0.000000262 0.000002713 0.000000886 30 6 0.000000030 0.000001666 0.000001165 31 6 0.000000340 0.000002076 0.000001724 32 1 -0.000000079 -0.000001730 -0.000003133 33 1 -0.000000209 -0.000002033 0.000001944 34 1 -0.000000333 -0.000003435 0.000000578 35 1 0.000000338 0.000002727 -0.000002952 36 1 0.000000284 0.000002082 -0.000004235 37 1 0.000000290 0.000001089 -0.000005277 38 1 0.000000147 0.000001960 0.000002213 39 1 0.000000383 0.000003840 0.000000042 40 1 0.000000035 -0.000001803 -0.000002860 41 1 0.000000478 0.000004721 -0.000000835 42 1 -0.000000552 -0.000004036 0.000002686 43 1 -0.000000330 -0.000005090 -0.000001082 44 1 -0.000000175 0.000001244 0.000006794 45 1 -0.000000306 -0.000003474 0.000000078 46 1 0.000000272 0.000002691 -0.000000197 47 1 -0.000000189 -0.000001712 0.000001245 48 1 0.000000343 0.000004446 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006794 RMS 0.000002039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000694 RMS 0.000000124 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= 3.18D-11 DEPred=-3.94D-11 R=-8.08D-01 Trust test=-8.08D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00230 0.00286 0.00493 0.00530 Eigenvalues --- 0.00728 0.00992 0.01322 0.01410 0.01537 Eigenvalues --- 0.01622 0.01804 0.01909 0.02031 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02155 0.02171 Eigenvalues --- 0.02173 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02265 0.02273 0.02356 Eigenvalues --- 0.02430 0.02464 0.02758 0.02816 0.03884 Eigenvalues --- 0.04076 0.04953 0.05135 0.05270 0.05574 Eigenvalues --- 0.05629 0.05668 0.05936 0.06378 0.06821 Eigenvalues --- 0.07671 0.07906 0.08337 0.09245 0.12729 Eigenvalues --- 0.14502 0.15330 0.15840 0.15986 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16019 0.16052 0.16143 0.16381 0.17398 Eigenvalues --- 0.17679 0.19090 0.19384 0.20861 0.22000 Eigenvalues --- 0.22491 0.22822 0.23190 0.23498 0.23867 Eigenvalues --- 0.24019 0.24444 0.24587 0.24905 0.24983 Eigenvalues --- 0.25061 0.25339 0.25842 0.26214 0.27122 Eigenvalues --- 0.27360 0.28334 0.29362 0.30042 0.30821 Eigenvalues --- 0.32239 0.32902 0.33710 0.34069 0.34318 Eigenvalues --- 0.34468 0.34536 0.34573 0.34866 0.35242 Eigenvalues --- 0.35312 0.35376 0.35401 0.35540 0.35594 Eigenvalues --- 0.35644 0.35745 0.35891 0.35986 0.36440 Eigenvalues --- 0.36816 0.41340 0.41532 0.41928 0.42283 Eigenvalues --- 0.42695 0.43426 0.44999 0.45271 0.45961 Eigenvalues --- 0.46160 0.46697 0.46960 0.47348 0.47410 Eigenvalues --- 0.47919 0.48297 0.48950 0.50077 0.51324 Eigenvalues --- 0.52160 0.53060 0.54722 0.55112 0.58949 Eigenvalues --- 0.62894 0.64836 1.22029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.06155489D-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= 1.42657331D-03 Quartic linear search produced a step of -0.69596. Iteration 1 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 -0.00000 0.00000 -0.00000 2.56441 R4 2.54015 0.00000 -0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 -0.00000 -0.00000 0.00000 0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 -0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 -0.00000 -0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 -0.00000 0.00000 -0.00000 2.50941 R13 2.50460 0.00000 -0.00000 0.00000 0.00000 2.50460 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 -0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 -0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 -0.00000 0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 0.00000 2.88158 R20 2.83735 -0.00000 -0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 0.00000 2.07088 R22 2.06687 0.00000 -0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 -0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 -0.00000 0.00000 2.63924 R26 2.06167 -0.00000 -0.00000 0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 -0.00000 0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 -0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 -0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 -0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 -0.00000 -0.00000 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1.87854 A21 1.93248 -0.00000 -0.00000 0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89806 0.00000 -0.00000 0.00000 0.00000 1.89806 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89961 -0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 -0.00000 -0.00000 -0.00000 -0.00000 2.14029 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 -0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92661 -0.00000 -0.00000 0.00000 0.00000 1.92661 A31 1.93249 0.00000 -0.00000 0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 -0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 -0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 -0.00000 -0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14060 0.00000 0.00000 -0.00000 0.00000 -3.14060 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 -0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 -0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 -0.00000 0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.765074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761989 -1.455910 2.590373 2 9 0 -3.561586 -1.046959 1.719167 3 9 0 -6.947920 -0.992634 -1.521528 4 8 0 -0.807795 0.398227 -1.194825 5 7 0 -2.256851 1.996804 0.866966 6 7 0 1.600809 -1.023285 0.196119 7 7 0 -2.030692 2.790719 -0.215248 8 7 0 -3.938373 3.410123 0.846300 9 7 0 8.794330 0.587277 -1.735641 10 6 0 -1.523859 -0.145787 -0.105912 11 6 0 -0.842223 -1.500980 0.250502 12 6 0 -1.428124 0.829451 1.089853 13 6 0 -2.985927 -0.386775 -0.484957 14 6 0 -0.760058 -2.410769 -0.970459 15 6 0 0.517376 -1.309103 0.858006 16 6 0 -3.939322 -0.824082 0.434971 17 6 0 -3.439370 -0.163211 -1.786866 18 6 0 2.690230 -0.895017 1.030102 19 6 0 -5.271880 -1.034896 0.121625 20 6 0 -4.766059 -0.362090 -2.155142 21 6 0 -3.400055 2.371743 1.469684 22 6 0 2.418209 -1.093272 2.365022 23 6 0 -5.660557 -0.795973 -1.188564 24 6 0 3.998462 -0.576513 0.455627 25 6 0 -3.068497 3.618069 -0.172447 26 6 0 5.138334 -0.426443 1.262515 27 6 0 4.131985 -0.414893 -0.932702 28 6 0 6.369672 -0.127681 0.707270 29 6 0 5.358969 -0.116135 -1.500435 30 6 0 6.491023 0.029968 -0.683486 31 6 0 7.755532 0.336193 -1.260701 32 1 0 -1.480876 -1.969959 1.007530 33 1 0 -0.388207 1.150048 1.199683 34 1 0 -1.755148 0.369006 2.022908 35 1 0 -0.120140 -1.965614 -1.733738 36 1 0 -1.752180 -2.572920 -1.399424 37 1 0 -0.343149 -3.381801 -0.694599 38 1 0 -1.067714 1.334358 -1.263646 39 1 0 -2.718078 0.171434 -2.524737 40 1 0 -5.976006 -1.370123 0.872746 41 1 0 -5.106173 -0.186365 -3.168940 42 1 0 -3.783685 1.870473 2.347719 43 1 0 3.092403 -1.056837 3.208860 44 1 0 -3.189185 4.403585 -0.905242 45 1 0 5.064209 -0.543768 2.339106 46 1 0 3.253755 -0.528297 -1.558775 47 1 0 7.242968 -0.014380 1.340687 48 1 0 5.451032 0.005814 -2.574547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429395 0.000000 3 F 8.750145 4.687463 0.000000 4 O 4.497752 4.261840 6.304154 0.000000 5 N 4.899465 3.419514 6.053740 2.984325 0.000000 6 N 2.573565 5.382431 8.719634 3.123587 4.944949 7 N 5.805552 4.562168 6.340288 2.859907 1.361116 8 N 6.986664 4.557351 5.835088 4.799815 2.196682 9 N 9.349198 12.933487 15.822780 9.619200 11.440669 10 C 3.769811 2.880166 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377933 2.386869 3.823048 12 C 3.503003 2.910088 6.372397 2.406349 1.448855 13 C 4.964632 2.371790 4.139919 2.421652 2.835612 14 C 3.988472 4.116142 6.372159 2.818347 5.004320 15 C 1.755701 4.177110 7.841745 2.980800 4.315719 16 C 5.210306 1.357025 3.592764 3.735872 3.312813 17 C 6.203444 3.617764 3.615005 2.755162 3.620338 18 C 2.543062 6.291511 9.970671 4.342690 5.732613 19 C 6.532958 2.340383 2.347519 4.869799 4.340177 20 C 7.367202 4.114617 2.357874 4.143446 4.581882 21 C 5.764502 3.431597 5.731817 4.208822 1.345646 22 C 1.710367 6.014750 10.140994 5.030326 5.800769 23 C 7.480974 3.594937 1.344189 4.997545 4.859015 24 C 3.975581 7.679335 11.131288 5.174381 6.776437 25 C 6.931887 5.058046 6.174830 4.064900 2.089892 26 C 4.687793 8.733967 12.415675 6.486528 7.792133 27 C 4.985243 8.162288 11.110571 5.013112 7.062033 28 C 6.062704 10.024914 13.530482 7.443828 8.885710 29 C 6.297772 9.529353 12.338079 6.195719 8.250443 30 C 6.763713 10.391702 13.503822 7.325969 9.099321 31 C 8.182423 11.784307 14.765680 8.563805 10.369784 32 H 2.792862 2.384892 6.102447 3.303288 4.044391 33 H 3.169856 3.894488 7.417944 2.544593 2.078347 34 H 3.160429 2.315261 6.432882 3.354421 2.058552 35 H 4.442509 4.960850 6.900021 2.520127 5.199034 36 H 4.846364 3.915115 5.432119 3.124331 5.125778 37 H 3.965026 4.651462 7.072124 3.841190 5.918627 38 H 5.097732 4.559303 6.329155 0.973979 2.528317 39 H 6.397145 4.495188 4.500338 2.338650 3.879221 40 H 6.954004 2.578814 2.611449 5.840575 5.016806 41 H 8.319661 5.198073 2.599243 4.766019 5.401241 42 H 5.637983 2.992627 5.760281 4.855208 2.130683 43 H 2.443894 6.818714 11.099044 6.059802 6.589667 44 H 7.884465 6.060911 6.605079 4.668808 3.130905 45 H 4.405024 8.662671 12.625261 6.917836 7.887942 46 H 4.927960 7.580422 10.212304 4.181757 6.528946 47 H 6.755946 10.860380 14.509670 8.450671 9.721925 48 H 7.127423 10.038506 12.483579 6.421101 8.672918 6 7 8 9 10 6 N 0.000000 7 N 5.282391 0.000000 8 N 7.124632 2.269315 0.000000 9 N 7.620521 11.151136 13.294983 0.000000 10 C 3.259567 2.981929 4.402395 10.471792 0.000000 11 C 2.489891 4.477506 5.836099 10.058267 1.558271 12 C 3.661397 2.431656 3.608398 10.608516 1.545997 13 C 4.680508 3.328917 4.134711 11.886439 1.529507 14 C 2.976526 5.407433 6.876415 10.042914 2.541845 15 C 1.301389 4.945003 6.490372 8.878695 2.539504 16 C 5.548855 4.139136 4.254137 12.994206 2.566535 17 C 5.484101 3.630436 4.466686 12.256805 2.548547 18 C 1.377976 6.117405 7.906098 6.863422 4.428366 19 C 6.873103 5.025347 4.696977 14.280726 3.858749 20 C 6.819282 4.602785 4.891146 13.600052 3.841612 21 C 6.177121 2.211265 1.325379 12.734262 3.512915 22 C 2.318875 6.444834 7.936826 7.764959 4.747962 23 C 7.395705 5.194962 4.979743 14.531222 4.325176 24 C 2.452690 6.938229 8.890402 5.399667 5.567485 25 C 6.593969 1.327923 1.355644 12.343254 4.069023 26 C 3.742660 7.995551 9.863015 4.835584 6.807068 27 C 2.837468 6.983500 9.106386 4.835961 5.722287 28 C 4.879082 8.940594 10.899137 3.515387 7.935328 29 C 4.221964 8.044165 10.216762 3.514515 7.022741 30 C 5.079098 8.969984 11.069688 2.592845 8.037588 31 C 6.469244 10.143365 12.273382 1.169492 9.363384 32 H 3.324359 4.945861 5.916973 10.938203 2.137570 33 H 3.112347 2.718747 4.223328 9.656698 2.161821 34 H 4.066704 3.309073 3.924191 11.201152 2.202358 35 H 2.752090 5.345908 7.080540 9.272812 2.816384 36 H 4.023638 5.499861 6.754223 11.014934 2.759761 37 H 3.183543 6.416977 7.837745 10.016530 3.494627 38 H 3.848430 2.036530 4.123270 9.901556 1.933713 39 H 5.242442 3.559058 4.831368 11.546909 2.716156 40 H 7.614870 5.836252 5.196480 15.126067 4.719998 41 H 7.550342 5.200569 5.515491 13.995601 4.713466 42 H 6.480432 3.238616 2.156087 13.286341 3.897745 43 H 3.361932 7.264592 8.658362 7.724193 5.755658 44 H 7.321746 2.102269 2.148522 12.603904 4.910094 45 H 4.100911 8.245068 9.945261 5.638849 7.038405 46 H 2.461076 6.383284 8.545305 5.654534 5.008265 47 H 5.844816 9.812761 11.704444 3.497500 8.886347 48 H 4.853849 8.324553 10.557104 3.495640 7.400422 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525434 2.527050 0.000000 14 C 1.524865 3.897463 3.047417 0.000000 15 C 1.501461 2.900368 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821064 4.502928 17 C 3.561695 3.647740 1.396625 3.591204 4.895330 18 C 3.667859 4.465221 5.896818 4.266643 2.218644 19 C 4.455974 4.380378 2.452261 4.841715 5.842339 20 C 4.741379 4.805369 2.441106 4.652805 6.155532 21 C 4.798634 2.532084 3.406104 5.983001 5.410087 22 C 3.907408 4.485219 6.150300 4.791932 2.435333 23 C 5.077823 5.074118 2.795738 5.164302 6.528292 24 C 4.932439 5.641526 7.049992 5.295445 3.580022 25 C 5.598200 3.472840 4.017868 6.504814 6.180399 26 C 6.160021 6.687708 8.310165 6.611713 4.721861 27 C 5.227074 6.045985 7.132035 5.283657 4.131784 28 C 7.355680 7.865627 9.434817 7.672048 5.972257 29 C 6.590778 7.325869 8.410810 6.556578 5.516017 30 C 7.549347 8.154556 9.488185 7.656222 6.312984 31 C 8.920781 9.492521 10.793674 8.952392 7.719251 32 H 1.095860 2.801116 2.645593 2.150891 2.110000 33 H 2.852196 1.093742 3.456585 4.186550 2.642772 34 H 2.733441 1.090663 2.894030 4.204474 3.055717 35 H 2.162059 4.182807 3.502130 1.090987 2.748558 36 H 2.167795 4.228196 2.671631 1.092982 3.441527 37 H 2.163280 4.700647 3.999801 1.092161 2.728949 38 H 3.222209 2.433883 2.692247 3.769162 3.741898 39 H 3.744029 3.893871 2.131677 3.594077 4.909490 40 H 5.173010 5.056529 3.427959 5.629072 6.493685 41 H 5.621572 5.718151 3.426278 5.354438 7.007220 42 H 4.941377 2.866116 3.708860 6.203358 5.552303 43 H 4.942714 5.336987 7.144183 5.843055 3.495843 44 H 6.458163 4.456028 4.813056 7.234662 7.034376 45 H 6.337544 6.752537 8.532565 6.954208 4.842839 46 H 4.582208 5.547856 6.332988 4.472193 3.733398 47 H 8.292695 8.715664 10.397208 8.667901 6.866067 48 H 7.060906 7.837665 8.700735 6.854970 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656589 6.785488 0.000000 19 C 1.385041 2.785725 8.014992 0.000000 20 C 2.757828 1.391144 8.125640 2.427383 0.000000 21 C 3.402166 4.127064 6.925065 4.114144 4.741220 22 C 6.649493 7.239780 1.376703 8.010849 8.519401 23 C 2.366285 2.385796 8.641061 1.387353 1.386598 24 C 7.941671 7.779521 1.463878 9.287675 9.147618 25 C 4.567275 4.128194 7.414648 5.156691 4.759671 26 C 9.123968 9.107416 2.503355 10.490205 10.477667 27 C 8.196583 7.623540 2.482292 9.483073 8.981777 28 C 10.336077 10.121230 3.772442 11.691525 11.500124 29 C 9.523928 8.803126 3.759314 10.793060 10.149153 30 C 10.524849 9.993372 4.270598 11.838413 11.359638 31 C 11.873970 11.218382 5.693939 13.172099 12.572902 32 H 2.772150 3.861177 4.307451 4.003858 4.835304 33 H 4.134294 4.466959 3.699706 5.457696 5.719002 34 H 2.952223 4.199315 4.727029 4.237124 5.201556 35 H 4.537901 3.777402 4.084504 5.554190 4.932892 36 H 3.347691 2.967056 5.334132 4.131270 3.813442 37 H 4.555252 4.597712 4.284866 5.519654 5.551034 38 H 3.973701 2.853284 4.934930 5.020692 4.165387 39 H 3.352964 1.084760 6.559267 3.870448 2.148366 40 H 2.153575 3.868423 8.680675 1.082753 3.412947 41 H 3.841406 2.165386 8.883583 3.402247 1.083672 42 H 3.308089 4.620522 7.162096 3.951125 5.121050 43 H 7.562658 8.271633 2.221467 8.915870 9.539948 44 H 5.448612 4.657841 8.147899 5.913472 5.173049 45 H 9.206948 9.459352 2.733614 10.582683 10.810432 46 H 7.470132 6.706955 2.674757 8.704415 8.043674 47 H 11.248091 11.131760 4.647516 12.615426 12.512331 48 H 9.895690 8.926828 4.628933 11.105551 10.232311 21 22 23 24 25 21 C 0.000000 22 C 6.830823 0.000000 23 C 4.712810 8.830787 0.000000 24 C 8.028610 2.531804 9.800417 0.000000 25 C 2.088026 7.664164 5.218720 8.242021 0.000000 26 C 8.987594 3.009861 11.079728 1.404598 9.261169 27 C 8.382626 3.777857 9.803293 1.404067 8.287926 28 C 10.113158 4.392558 12.197016 2.426399 10.192330 29 C 9.577664 4.954253 11.044880 2.426748 9.312895 30 C 10.390066 5.209883 12.190085 2.806823 10.223505 31 C 11.663858 6.608801 13.463969 4.230176 11.362861 32 H 4.769403 4.220690 4.865265 5.680619 5.927811 33 H 3.261390 3.777098 6.106422 4.772578 3.893305 34 H 2.650044 4.435335 5.188733 6.037748 4.135322 35 H 6.311293 4.899391 5.688716 4.866807 6.504457 36 H 5.949535 5.809695 4.298536 6.363705 6.447210 37 H 6.865280 4.714206 5.933408 5.295493 7.529831 38 H 3.739930 5.586794 5.063413 5.680974 3.226327 39 H 4.611058 7.203517 3.373340 7.386061 4.187524 40 H 4.581858 8.530320 2.162904 10.014680 5.867546 41 H 5.565213 9.384217 2.144960 9.807349 5.254029 42 H 1.081382 6.873687 4.810185 8.374340 3.149098 43 H 7.545323 1.080707 9.798964 2.938017 8.440656 44 H 3.132591 8.506052 5.763970 8.849611 1.081014 45 H 8.994435 2.702581 11.292859 2.164344 9.474687 46 H 7.864794 4.051359 8.926010 2.148192 7.686685 47 H 10.907986 5.048917 13.172279 3.409713 11.036782 48 H 10.014747 5.899606 11.226363 3.410428 9.560379 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423353 32 H 6.801573 6.138969 8.069402 7.517315 8.391091 33 H 5.747341 5.237198 6.895215 6.474866 7.219745 34 H 6.980761 6.633887 8.245623 7.953613 8.685554 35 H 6.244848 4.596408 7.173157 5.787542 6.985189 36 H 7.692364 6.284768 8.739671 7.524256 8.673984 37 H 6.527717 5.374575 7.590553 6.620279 7.638468 38 H 6.927982 5.496023 7.831780 6.592591 7.692368 39 H 8.742078 7.057033 9.650002 8.146813 9.392430 40 H 11.161137 10.312302 12.409142 11.648438 12.641555 41 H 11.164468 9.507710 12.112947 10.597549 11.862514 42 H 9.276632 8.868026 10.477325 10.116473 10.869465 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867923 8.764589 10.700670 9.687779 10.624695 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786442 0.000000 33 H 8.546130 3.311387 0.000000 34 H 10.061620 2.564561 1.776585 0.000000 35 H 8.218778 3.060421 4.287676 4.715516 0.000000 36 H 9.943781 2.496117 4.740914 4.513014 1.773172 37 H 8.929311 2.486960 4.912025 4.842225 1.770629 38 H 8.879528 4.030813 2.561969 3.493696 3.465357 39 H 10.550898 4.311977 4.500809 4.652671 3.455710 40 H 14.000652 4.536977 6.138537 4.707768 6.437354 41 H 13.012990 5.810929 6.567349 6.204281 5.485076 42 H 12.187216 4.674179 3.655991 2.544576 6.692938 43 H 6.607744 5.156988 4.584951 5.190208 5.964527 44 H 11.681476 6.870158 4.781390 5.187327 7.118437 45 H 4.579974 6.829733 5.822040 6.887436 6.744419 46 H 4.593712 5.575037 4.867219 6.222758 3.671466 47 H 2.674480 8.946548 7.720791 9.032081 8.214303 48 H 2.673212 8.048994 7.046332 8.555556 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969100 4.805306 0.000000 39 H 3.119418 4.649212 2.380429 0.000000 40 H 4.944712 6.183243 5.997476 4.953119 0.000000 41 H 4.480636 6.246565 4.717192 2.499204 4.300363 42 H 6.157259 6.977061 4.550370 5.269068 4.181301 43 H 6.856003 5.696092 6.559550 8.254966 9.369718 44 H 7.140086 8.291956 3.748233 4.555854 6.653068 45 H 8.034752 6.818895 7.355791 9.205025 11.167785 46 H 5.409738 4.671938 4.715048 6.089786 9.581724 47 H 9.745103 8.545822 8.813006 10.686368 13.296551 48 H 7.740611 6.970127 6.780674 8.170940 12.014750 41 42 43 44 45 41 H 0.000000 42 H 6.034326 0.000000 43 H 10.423565 7.522718 0.000000 44 H 5.465054 4.165554 9.284417 0.000000 45 H 11.571646 9.171361 2.215340 10.154832 0.000000 46 H 8.520443 8.398830 4.799555 8.140150 4.297844 47 H 13.147912 11.231823 4.669472 11.549564 2.454400 48 H 10.575671 10.629471 6.335626 9.837699 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935730 0.0605598 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8925786641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000002 -0.000003 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1626 1463. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000384 -0.000004135 -0.000001971 2 9 -0.000000174 -0.000003043 -0.000001988 3 9 0.000000330 0.000001964 -0.000002390 4 8 0.000000077 0.000001840 0.000000762 5 7 -0.000000274 -0.000001543 0.000002713 6 7 0.000000274 -0.000000177 -0.000001160 7 7 -0.000000109 0.000000160 0.000004273 8 7 -0.000000430 -0.000001629 0.000005131 9 7 0.000000340 0.000003390 0.000002350 10 6 0.000000123 0.000000113 -0.000000459 11 6 -0.000000017 -0.000000479 -0.000002419 12 6 -0.000000196 -0.000001746 0.000001333 13 6 0.000000085 0.000000600 -0.000000789 14 6 0.000000314 0.000001467 -0.000003813 15 6 -0.000000002 -0.000001338 -0.000001723 16 6 -0.000000051 -0.000000981 -0.000001672 17 6 0.000000200 0.000002585 -0.000000648 18 6 -0.000000200 -0.000001532 -0.000000972 19 6 0.000000082 -0.000000578 -0.000002172 20 6 0.000000345 0.000003114 -0.000001066 21 6 -0.000000451 -0.000002540 0.000003655 22 6 -0.000000147 -0.000003674 -0.000001360 23 6 0.000000146 0.000001535 -0.000002075 24 6 -0.000000012 -0.000000489 -0.000000055 25 6 -0.000000064 -0.000000141 0.000005613 26 6 -0.000000324 -0.000001750 0.000000170 27 6 0.000000176 0.000001710 0.000000189 28 6 -0.000000127 -0.000000760 0.000000990 29 6 0.000000184 0.000002714 0.000000756 30 6 0.000000170 0.000001548 0.000001078 31 6 -0.000000088 0.000002324 0.000001943 32 1 -0.000000123 -0.000001783 -0.000003192 33 1 -0.000000222 -0.000001999 0.000002004 34 1 -0.000000365 -0.000003427 0.000000540 35 1 0.000000380 0.000002754 -0.000002974 36 1 0.000000349 0.000002106 -0.000004201 37 1 0.000000304 0.000001076 -0.000005272 38 1 0.000000078 0.000001882 0.000002157 39 1 0.000000341 0.000003833 0.000000067 40 1 -0.000000074 -0.000001815 -0.000002893 41 1 0.000000473 0.000004715 -0.000000842 42 1 -0.000000494 -0.000004043 0.000002643 43 1 -0.000000449 -0.000004986 -0.000001072 44 1 -0.000000153 0.000001196 0.000006780 45 1 -0.000000296 -0.000003448 0.000000016 46 1 0.000000267 0.000002675 -0.000000192 47 1 -0.000000183 -0.000001711 0.000001216 48 1 0.000000369 0.000004445 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006780 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000045 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= -1.36D-11 DEPred=-3.77D-11 R= 3.62D-01 Trust test= 3.62D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00230 0.00316 0.00492 0.00539 Eigenvalues --- 0.00720 0.00995 0.01316 0.01415 0.01539 Eigenvalues --- 0.01626 0.01804 0.01906 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02153 0.02171 Eigenvalues --- 0.02173 0.02192 0.02207 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02265 0.02273 0.02356 Eigenvalues --- 0.02429 0.02462 0.02587 0.02850 0.03891 Eigenvalues --- 0.04104 0.04952 0.05131 0.05287 0.05580 Eigenvalues --- 0.05629 0.05670 0.05941 0.06400 0.06865 Eigenvalues --- 0.07679 0.07916 0.08333 0.09263 0.12743 Eigenvalues --- 0.14477 0.15344 0.15832 0.15986 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16019 0.16053 0.16133 0.16384 0.17342 Eigenvalues --- 0.17688 0.19097 0.19426 0.20936 0.21995 Eigenvalues --- 0.22495 0.22817 0.23147 0.23505 0.23884 Eigenvalues --- 0.24032 0.24463 0.24585 0.24893 0.24983 Eigenvalues --- 0.25067 0.25359 0.25852 0.26234 0.27095 Eigenvalues --- 0.27356 0.28329 0.29295 0.30022 0.30765 Eigenvalues --- 0.32238 0.32933 0.33746 0.34107 0.34329 Eigenvalues --- 0.34467 0.34543 0.34577 0.34873 0.35241 Eigenvalues --- 0.35311 0.35377 0.35398 0.35540 0.35596 Eigenvalues --- 0.35642 0.35738 0.35894 0.35980 0.36428 Eigenvalues --- 0.36862 0.41303 0.41528 0.41910 0.42284 Eigenvalues --- 0.42740 0.43373 0.44996 0.45316 0.45999 Eigenvalues --- 0.46167 0.46696 0.46952 0.47355 0.47414 Eigenvalues --- 0.47927 0.48330 0.49006 0.50047 0.51201 Eigenvalues --- 0.52181 0.53040 0.54714 0.55238 0.59044 Eigenvalues --- 0.62941 0.64664 1.21963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.08003715D-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= 1.42424248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 -0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26728 -0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 -0.00000 0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91538 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 -0.00000 0.00000 -0.00000 -0.00000 1.93833 A16 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 0.00000 0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 -0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 -0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 0.00000 0.00000 -0.00000 -0.00000 2.11315 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A31 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 A44 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 0.00000 0.00000 0.00000 0.00000 2.08206 A47 2.19992 -0.00000 0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09487 -0.00000 0.00000 0.00000 0.00000 2.09487 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10408 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0.00000 2.09991 A77 2.09068 0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 -0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09770 0.00000 0.00000 -0.00000 -0.00000 2.09770 A84 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12958 -0.00000 0.00000 -0.00000 -0.00000 -3.12958 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13634 D5 -2.87978 -0.00000 0.00000 -0.00000 -0.00000 -2.87978 D6 -0.80471 -0.00000 0.00000 -0.00000 -0.00000 -0.80471 D7 1.31820 -0.00000 0.00000 -0.00000 -0.00000 1.31819 D8 3.00426 0.00000 0.00000 0.00001 0.00001 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01587 D10 -1.03730 0.00000 0.00000 0.00001 0.00001 -1.03729 D11 1.04827 0.00000 0.00000 0.00001 0.00001 1.04828 D12 3.10294 0.00000 0.00000 0.00001 0.00001 3.10294 D13 1.91571 0.00000 0.00000 0.00002 0.00002 1.91573 D14 -2.28191 0.00000 0.00000 0.00002 0.00002 -2.28189 D15 -0.22724 0.00000 0.00000 0.00002 0.00002 -0.22723 D16 -0.02264 0.00000 0.00000 0.00000 0.00000 -0.02264 D17 3.12909 0.00000 0.00000 0.00000 0.00000 3.12909 D18 -2.99076 -0.00000 0.00000 -0.00001 -0.00001 -2.99076 D19 0.16097 -0.00000 0.00000 -0.00001 -0.00001 0.16097 D20 -0.00707 0.00000 0.00000 -0.00000 -0.00000 -0.00707 D21 3.13032 0.00000 0.00000 0.00000 0.00000 3.13032 D22 0.00192 0.00000 0.00000 0.00000 0.00000 0.00193 D23 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D24 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.12839 0.00000 0.00000 0.00000 0.00000 3.12839 D26 0.01824 -0.00000 0.00000 -0.00000 -0.00000 0.01824 D27 -3.13406 -0.00000 0.00000 0.00000 0.00000 -3.13406 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14110 -0.00000 0.00000 0.00000 0.00000 -3.14110 D30 -0.95091 0.00000 0.00000 0.00001 0.00001 -0.95090 D31 1.21866 0.00000 0.00000 0.00001 0.00001 1.21867 D32 -3.01914 0.00000 0.00000 0.00001 0.00001 -3.01912 D33 -3.01032 0.00000 0.00000 0.00001 0.00001 -3.01031 D34 -0.84075 0.00000 0.00000 0.00001 0.00001 -0.84074 D35 1.20464 0.00000 0.00000 0.00001 0.00001 1.20465 D36 1.14562 0.00000 0.00000 0.00001 0.00001 1.14564 D37 -2.96800 0.00000 0.00000 0.00001 0.00001 -2.96798 D38 -0.92261 0.00000 0.00000 0.00001 0.00001 -0.92259 D39 1.28117 -0.00000 0.00000 -0.00000 -0.00000 1.28117 D40 -0.80546 -0.00000 0.00000 -0.00000 -0.00000 -0.80546 D41 -2.90709 -0.00000 0.00000 -0.00000 -0.00000 -2.90709 D42 -2.96371 0.00000 0.00000 0.00000 0.00000 -2.96371 D43 1.23285 0.00000 0.00000 -0.00000 -0.00000 1.23285 D44 -0.86879 0.00000 0.00000 -0.00000 -0.00000 -0.86879 D45 -0.84436 -0.00000 0.00000 -0.00000 -0.00000 -0.84436 D46 -2.93099 -0.00000 0.00000 -0.00000 -0.00000 -2.93099 D47 1.25057 -0.00000 0.00000 -0.00000 -0.00000 1.25057 D48 -3.05519 0.00000 0.00000 -0.00000 -0.00000 -3.05519 D49 0.07529 0.00000 0.00000 0.00000 0.00000 0.07530 D50 1.17360 -0.00000 0.00000 -0.00000 -0.00000 1.17360 D51 -1.97911 -0.00000 0.00000 0.00000 0.00000 -1.97911 D52 -0.95004 -0.00000 0.00000 0.00000 0.00000 -0.95004 D53 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 D54 1.11702 0.00000 0.00000 0.00001 0.00001 1.11703 D55 -0.98170 0.00000 0.00000 0.00001 0.00001 -0.98170 D56 -3.07461 0.00000 0.00000 0.00001 0.00001 -3.07461 D57 -1.06834 0.00000 0.00000 0.00001 0.00001 -1.06834 D58 3.11612 0.00000 0.00000 0.00001 0.00001 3.11612 D59 1.02321 -0.00000 0.00000 0.00001 0.00001 1.02321 D60 -3.13241 0.00000 0.00000 0.00001 0.00001 -3.13240 D61 1.05205 -0.00000 0.00000 0.00001 0.00001 1.05206 D62 -1.04086 -0.00000 0.00000 0.00001 0.00001 -1.04085 D63 1.78021 0.00000 0.00000 0.00001 0.00001 1.78022 D64 -1.35690 -0.00000 0.00000 0.00001 0.00001 -1.35689 D65 -2.32873 0.00000 0.00000 0.00001 0.00001 -2.32872 D66 0.81734 -0.00000 0.00000 0.00001 0.00001 0.81735 D67 -0.24783 0.00000 0.00000 0.00001 0.00001 -0.24783 D68 2.89824 0.00000 0.00000 0.00001 0.00001 2.89825 D69 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D70 3.12795 0.00000 0.00000 0.00000 0.00000 3.12795 D71 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D72 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D73 -3.13060 -0.00000 0.00000 -0.00000 -0.00000 -3.13060 D74 0.01697 -0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00055 0.00000 0.00000 0.00000 0.00000 0.00056 D76 -3.13506 0.00000 0.00000 0.00000 0.00000 -3.13506 D77 3.13214 0.00000 0.00000 0.00000 0.00000 3.13214 D78 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D79 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D80 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D81 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D82 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D83 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D84 -0.00485 -0.00000 0.00000 0.00000 0.00000 -0.00485 D85 0.00413 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D86 3.13272 -0.00000 0.00000 -0.00000 -0.00000 3.13272 D87 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13425 -0.00000 0.00000 -0.00001 -0.00001 3.13424 D90 -0.00774 -0.00000 0.00000 -0.00001 -0.00001 -0.00775 D91 -0.01188 -0.00000 0.00000 -0.00001 -0.00001 -0.01189 D92 3.12931 -0.00000 0.00000 -0.00001 -0.00001 3.12930 D93 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D94 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D95 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D99 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D102 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.764126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455939 2.590360 2 9 0 -3.561572 -1.046951 1.719175 3 9 0 -6.947935 -0.992630 -1.521490 4 8 0 -0.807803 0.398215 -1.194849 5 7 0 -2.256834 1.996805 0.866949 6 7 0 1.600806 -1.023287 0.196112 7 7 0 -2.030687 2.790710 -0.215274 8 7 0 -3.938343 3.410139 0.846305 9 7 0 8.794329 0.587307 -1.735612 10 6 0 -1.523859 -0.145792 -0.105927 11 6 0 -0.842226 -1.500987 0.250487 12 6 0 -1.428110 0.829449 1.089834 13 6 0 -2.985931 -0.386777 -0.484957 14 6 0 -0.760059 -2.410773 -0.970476 15 6 0 0.517372 -1.309113 0.857995 16 6 0 -3.939320 -0.824077 0.434982 17 6 0 -3.439386 -0.163219 -1.786864 18 6 0 2.690225 -0.895025 1.030099 19 6 0 -5.271881 -1.034889 0.121648 20 6 0 -4.766078 -0.362096 -2.155126 21 6 0 -3.400023 2.371759 1.469687 22 6 0 2.418201 -1.093296 2.365016 23 6 0 -5.660569 -0.795972 -1.188538 24 6 0 3.998458 -0.576513 0.455631 25 6 0 -3.068484 3.618069 -0.172459 26 6 0 5.138325 -0.426439 1.262525 27 6 0 4.131985 -0.414889 -0.932696 28 6 0 6.369664 -0.127670 0.707286 29 6 0 5.358970 -0.116124 -1.500424 30 6 0 6.491020 0.029983 -0.683469 31 6 0 7.755531 0.336215 -1.260678 32 1 0 -1.480882 -1.969966 1.007512 33 1 0 -0.388191 1.150042 1.199654 34 1 0 -1.755128 0.369009 2.022893 35 1 0 -0.120133 -1.965621 -1.733750 36 1 0 -1.752180 -2.572917 -1.399449 37 1 0 -0.343158 -3.381809 -0.694616 38 1 0 -1.067723 1.334345 -1.263672 39 1 0 -2.718099 0.171421 -2.524743 40 1 0 -5.976001 -1.370111 0.872777 41 1 0 -5.106201 -0.186375 -3.168923 42 1 0 -3.783640 1.870499 2.347733 43 1 0 3.092394 -1.056870 3.208856 44 1 0 -3.189180 4.403580 -0.905259 45 1 0 5.064196 -0.543766 2.339115 46 1 0 3.253759 -0.528295 -1.558774 47 1 0 7.242956 -0.014366 1.340707 48 1 0 5.451038 0.005829 -2.574535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429374 0.000000 3 F 8.750130 4.687463 0.000000 4 O 4.497768 4.261841 6.304155 0.000000 5 N 4.899473 3.419515 6.053742 2.984324 0.000000 6 N 2.573565 5.382419 8.719637 3.123594 4.944933 7 N 5.805567 4.562165 6.340283 2.859903 1.361115 8 N 6.986666 4.557358 5.835106 4.799820 2.196682 9 N 9.349197 12.933470 15.822797 9.619206 11.440639 10 C 3.769817 2.880167 5.669352 1.412243 2.464642 11 C 2.837344 3.123786 6.377931 2.386869 3.823047 12 C 3.503010 2.910088 6.372398 2.406349 1.448855 13 C 4.964628 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116152 6.372170 2.818340 5.004319 15 C 1.755700 4.177098 7.841742 2.980809 4.315715 16 C 5.210292 1.357026 3.592764 3.735872 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291492 9.970670 4.342702 5.732599 19 C 6.532941 2.340383 2.347519 4.869799 4.340178 20 C 7.367196 4.114617 2.357874 4.143446 4.581884 21 C 5.764500 3.431606 5.731835 4.208828 1.345646 22 C 1.710367 6.014728 10.140985 5.030342 5.800766 23 C 7.480961 3.594937 1.344189 4.997545 4.859016 24 C 3.975580 7.679317 11.131292 5.174391 6.776416 25 C 6.931898 5.058047 6.174834 4.064901 2.089891 26 C 4.687792 8.733944 12.415675 6.486538 7.792109 27 C 4.985242 8.162276 11.110585 5.013120 7.062011 28 C 6.062703 10.024892 13.530486 7.443837 8.885683 29 C 6.297772 9.529341 12.338096 6.195725 8.250418 30 C 6.763713 10.391684 13.503834 7.325976 9.099293 31 C 8.182423 11.784290 14.765695 8.563811 10.369754 32 H 2.792860 2.384888 6.102434 3.303287 4.044395 33 H 3.169873 3.894487 7.417945 2.544594 2.078348 34 H 3.160426 2.315260 6.432881 3.354421 2.058552 35 H 4.442503 4.960862 6.900046 2.520124 5.199033 36 H 4.846362 3.915136 5.432134 3.124313 5.125777 37 H 3.965019 4.651466 7.072127 3.841186 5.918626 38 H 5.097752 4.559302 6.329153 0.973979 2.528317 39 H 6.397151 4.495188 4.500338 2.338650 3.879223 40 H 6.953982 2.578815 2.611448 5.840575 5.016808 41 H 8.319658 5.198074 2.599244 4.766019 5.401244 42 H 5.637973 2.992644 5.760309 4.855215 2.130683 43 H 2.443893 6.818689 11.099032 6.059820 6.589666 44 H 7.884478 6.060910 6.605079 4.668808 3.130904 45 H 4.405024 8.662644 12.625254 6.917846 7.887918 46 H 4.927960 7.580415 10.212324 4.181764 6.528928 47 H 6.755946 10.860355 14.509671 8.450680 9.721897 48 H 7.127423 10.038498 12.483603 6.421105 8.672894 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124619 2.269316 0.000000 9 N 7.620521 11.151116 13.294947 0.000000 10 C 3.259564 2.981925 4.402400 10.471787 0.000000 11 C 2.489892 4.477503 5.836103 10.058267 1.558271 12 C 3.661380 2.431656 3.608398 10.608488 1.545997 13 C 4.680508 3.328911 4.134721 11.886442 1.529507 14 C 2.976531 5.407426 6.876423 10.042920 2.541845 15 C 1.301390 4.945004 6.490368 8.878695 2.539505 16 C 5.548850 4.139130 4.254148 12.994202 2.566535 17 C 5.484109 3.630430 4.466701 12.256822 2.548548 18 C 1.377976 6.117402 7.906082 6.863421 4.428364 19 C 6.873100 5.025342 4.696991 14.280728 3.858750 20 C 6.819290 4.602779 4.891164 13.600073 3.841613 21 C 6.177104 2.211265 1.325378 12.734223 3.512921 22 C 2.318875 6.444843 7.936817 7.764958 4.747964 23 C 7.395708 5.194956 4.979760 14.531236 4.325176 24 C 2.452690 6.938219 8.890378 5.399667 5.567482 25 C 6.593960 1.327923 1.355644 12.343229 4.069023 26 C 3.742659 7.995540 9.862985 4.835584 6.807064 27 C 2.837468 6.983487 9.106365 4.835961 5.722284 28 C 4.879081 8.940579 10.899103 3.515387 7.935323 29 C 4.221964 8.044149 10.216737 3.514515 7.022738 30 C 5.079098 8.969968 11.069656 2.592845 8.037583 31 C 6.469244 10.143346 12.273348 1.169492 9.363379 32 H 3.324360 4.945859 5.916978 10.938205 2.137569 33 H 3.112324 2.718751 4.223326 9.656662 2.161821 34 H 4.066683 3.309073 3.924190 11.201118 2.202358 35 H 2.752089 5.345902 7.080551 9.272814 2.816386 36 H 4.023640 5.499848 6.754234 11.014938 2.759758 37 H 3.183555 6.416971 7.837752 10.016547 3.494627 38 H 3.848434 2.036526 4.123273 9.901558 1.933712 39 H 5.242454 3.559053 4.831382 11.546934 2.716156 40 H 7.614865 5.836248 5.196493 15.126064 4.719998 41 H 7.550353 5.200564 5.515510 13.995631 4.713466 42 H 6.480412 3.238617 2.156087 13.286294 3.897754 43 H 3.361932 7.264606 8.658353 7.724192 5.755662 44 H 7.321740 2.102269 2.148522 12.603885 4.910093 45 H 4.100911 8.245059 9.945228 5.638849 7.038401 46 H 2.461076 6.383272 8.545291 5.654534 5.008264 47 H 5.844816 9.812746 11.704407 3.497500 8.886342 48 H 4.853849 8.324535 10.557081 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821075 4.502921 17 C 3.561693 3.647741 1.396625 3.591209 4.895333 18 C 3.667860 4.465205 5.896818 4.266644 2.218644 19 C 4.455972 4.380379 2.452261 4.841727 5.842332 20 C 4.741378 4.805370 2.441106 4.652812 6.155533 21 C 4.798639 2.532084 3.406116 5.983011 5.410080 22 C 3.907407 4.485214 6.150298 4.791930 2.435332 23 C 5.077821 5.074119 2.795738 5.164313 6.528289 24 C 4.932439 5.641505 7.049992 5.295449 3.580022 25 C 5.598200 3.472840 4.017869 6.504814 6.180399 26 C 6.160021 6.687685 8.310162 6.611717 4.721860 27 C 5.227075 6.045963 7.132040 5.283662 4.131784 28 C 7.355679 7.865602 9.434815 7.672053 5.972256 29 C 6.590779 7.325845 8.410815 6.556583 5.516017 30 C 7.549347 8.154531 9.488188 7.656227 6.312984 31 C 8.920782 9.492494 10.793677 8.952398 7.719250 32 H 1.095860 2.801122 2.645585 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186544 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055706 35 H 2.162059 4.182804 3.502146 1.090987 2.748555 36 H 2.167795 4.228196 2.671637 1.092982 3.441528 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692245 3.769156 3.741907 39 H 3.744028 3.893872 2.131677 3.594077 4.909497 40 H 5.173008 5.056530 3.427959 5.629085 6.493676 41 H 5.621570 5.718152 3.426278 5.354443 7.007223 42 H 4.941384 2.866116 3.708877 6.203374 5.552293 43 H 4.942714 5.336985 7.144180 5.843053 3.495843 44 H 6.458162 4.456027 4.813054 7.234659 7.034377 45 H 6.337544 6.752515 8.532560 6.954212 4.842838 46 H 4.582209 5.547836 6.332996 4.472198 3.733398 47 H 8.292695 8.715638 10.397205 8.667906 6.866066 48 H 7.060907 7.837641 8.700743 6.854976 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656580 6.785496 0.000000 19 C 1.385041 2.785725 8.014984 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402179 4.127080 6.925044 4.114160 4.741238 22 C 6.649480 7.239785 1.376703 8.010835 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941664 7.779532 1.463878 9.287671 9.147629 25 C 4.567276 4.128197 7.414641 5.156693 4.759675 26 C 9.123956 9.107424 2.503355 10.490195 10.477675 27 C 8.196581 7.623556 2.482292 9.483076 8.981796 28 C 10.336067 10.121241 3.772441 11.691517 11.500135 29 C 9.523927 8.803144 3.759314 10.793064 10.149174 30 C 10.524844 9.993386 4.270597 11.838412 11.359655 31 C 11.873966 11.218399 5.693938 13.172099 12.572922 32 H 2.772141 3.861167 4.307451 4.003847 4.835291 33 H 4.134294 4.466960 3.699688 5.457696 5.719004 34 H 2.952221 4.199314 4.727006 4.237123 5.201556 35 H 4.537918 3.777421 4.084501 5.554211 4.932915 36 H 3.347709 2.967052 5.334133 4.131290 3.813445 37 H 4.555257 4.597712 4.284874 5.519658 5.551034 38 H 3.973699 2.853282 4.934942 5.020690 4.165385 39 H 3.352964 1.084760 6.559282 3.870448 2.148366 40 H 2.153575 3.868422 8.680664 1.082753 3.412947 41 H 3.841407 2.165386 8.883593 3.402247 1.083672 42 H 3.308111 4.620542 7.162068 3.951151 5.121075 43 H 7.562643 8.271637 2.221467 8.915852 9.539948 44 H 5.448611 4.657841 8.147897 5.913470 5.173050 45 H 9.206932 9.459356 2.733614 10.582667 10.810435 46 H 7.470136 6.706974 2.674757 8.704423 8.043696 47 H 11.248078 11.131770 4.647516 12.615416 12.512341 48 H 9.895694 8.926849 4.628932 11.105561 10.232337 21 22 23 24 25 21 C 0.000000 22 C 6.830809 0.000000 23 C 4.712828 8.830780 0.000000 24 C 8.028582 2.531803 9.800421 0.000000 25 C 2.088026 7.664167 5.218724 8.242007 0.000000 26 C 8.987558 3.009860 11.079727 1.404598 9.261152 27 C 8.382601 3.777857 9.803305 1.404067 8.287911 28 C 10.113119 4.392557 12.197019 2.426399 10.192309 29 C 9.577634 4.954252 11.044895 2.426747 9.312877 30 C 10.390030 5.209882 12.190095 2.806823 10.223484 31 C 11.663820 6.608800 13.463981 4.230175 11.362838 32 H 4.769411 4.220689 4.865252 5.680620 5.927812 33 H 3.261387 3.777098 6.106423 4.772551 3.893306 34 H 2.650042 4.435319 5.188732 6.037720 4.135320 35 H 6.311303 4.899386 5.688740 4.866806 6.504460 36 H 5.949550 5.809695 4.298549 6.363708 6.447207 37 H 6.865288 4.714207 5.933412 5.295506 7.529831 38 H 3.739934 5.586814 5.063411 5.680983 3.226327 39 H 4.611071 7.203529 3.373339 7.386079 4.187529 40 H 4.581873 8.530301 2.162904 10.014671 5.867548 41 H 5.565231 9.384222 2.144960 9.807365 5.254035 42 H 1.081383 6.873661 4.810212 8.374304 3.149098 43 H 7.545308 1.080707 9.798954 2.938017 8.440662 44 H 3.132590 8.506061 5.763970 8.849603 1.081014 45 H 8.994398 2.702580 11.292853 2.164344 9.474670 46 H 7.864776 4.051359 8.926027 2.148192 7.686675 47 H 10.907943 5.048917 13.172280 3.409713 11.036760 48 H 10.014721 5.899605 11.226383 3.410428 9.560361 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801573 6.138970 8.069403 7.517317 8.391092 33 H 5.747314 5.237167 6.895185 6.474832 7.219711 34 H 6.980729 6.633861 8.245590 7.953585 8.685522 35 H 6.244848 4.596409 7.173158 5.787543 6.985190 36 H 7.692367 6.284771 8.739674 7.524260 8.673987 37 H 6.527730 5.374589 7.590568 6.620294 7.638484 38 H 6.927991 5.496029 7.831787 6.592594 7.692372 39 H 8.742095 7.057055 9.650021 8.146837 9.392453 40 H 11.161122 10.312302 12.409129 11.648439 12.641549 41 H 11.164482 9.507734 12.112965 10.597577 11.862539 42 H 9.276587 8.867996 10.477277 10.116438 10.869422 43 H 2.893351 4.318026 4.226318 5.310338 5.280351 44 H 9.867912 8.764580 10.700655 9.687766 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546095 3.311395 0.000000 34 H 10.061587 2.564568 1.776585 0.000000 35 H 8.218779 3.060420 4.287664 4.715514 0.000000 36 H 9.943785 2.496119 4.740909 4.513021 1.773172 37 H 8.929327 2.486957 4.912022 4.842226 1.770630 38 H 8.879531 4.030813 2.561973 3.493696 3.465354 39 H 10.550921 4.311968 4.500811 4.652671 3.455726 40 H 14.000648 4.536967 6.138537 4.707767 6.437375 41 H 13.013018 5.810916 6.567351 6.204281 5.485099 42 H 12.187171 4.674191 3.655985 2.544574 6.692952 43 H 6.607743 5.156987 4.584956 5.190193 5.964521 44 H 11.681458 6.870157 4.781392 5.187326 7.118438 45 H 4.579974 6.829733 5.822017 6.887404 6.744418 46 H 4.593712 5.575039 4.867190 6.222736 3.671467 47 H 2.674480 8.946549 7.720761 9.032047 8.214303 48 H 2.673212 8.048996 7.046298 8.555529 5.969211 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969083 4.805303 0.000000 39 H 3.119403 4.649210 2.380427 0.000000 40 H 4.944736 6.183249 5.997474 4.953119 0.000000 41 H 4.480634 6.246565 4.717190 2.499203 4.300363 42 H 6.157284 6.977073 4.550376 5.269086 4.181327 43 H 6.856002 5.696091 6.559572 8.254979 9.369694 44 H 7.140077 8.291954 3.748232 4.555855 6.653067 45 H 8.034755 6.818907 7.355801 9.205038 11.167763 46 H 5.409739 4.671950 4.715052 6.089810 9.581730 47 H 9.745107 8.545838 8.813013 10.686386 13.296534 48 H 7.740614 6.970143 6.780675 8.170967 12.014757 41 42 43 44 45 41 H 0.000000 42 H 6.034351 0.000000 43 H 10.423569 7.522690 0.000000 44 H 5.465056 4.165554 9.284429 0.000000 45 H 11.571654 9.171312 2.215339 10.154822 0.000000 46 H 8.520470 8.398809 4.799555 8.140143 4.297844 47 H 13.147929 11.231770 4.669471 11.549549 2.454400 48 H 10.575705 10.629440 6.335625 9.837686 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8927214179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000001 -0.000001 0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3421 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3063 372. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 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 -0.000000257 -0.000004088 -0.000002099 2 9 -0.000000203 -0.000002989 -0.000002040 3 9 0.000000342 0.000001979 -0.000002421 4 8 0.000000199 0.000001779 0.000000666 5 7 -0.000000172 -0.000001636 0.000003223 6 7 -0.000000250 -0.000000262 -0.000001299 7 7 -0.000000298 0.000000068 0.000004564 8 7 -0.000000318 -0.000001431 0.000005042 9 7 0.000000033 0.000003232 0.000002477 10 6 0.000000029 -0.000000018 -0.000000098 11 6 0.000000121 -0.000000517 -0.000002301 12 6 -0.000000213 -0.000001795 0.000001296 13 6 0.000000131 0.000000514 -0.000000832 14 6 0.000000326 0.000001484 -0.000003798 15 6 -0.000000064 -0.000001394 -0.000001925 16 6 -0.000000205 -0.000001028 -0.000001709 17 6 0.000000291 0.000002648 -0.000000618 18 6 -0.000000164 -0.000001504 -0.000000833 19 6 0.000000063 -0.000000516 -0.000002390 20 6 0.000000185 0.000003081 -0.000001088 21 6 -0.000000192 -0.000002787 0.000003259 22 6 -0.000000389 -0.000003736 -0.000000990 23 6 0.000000240 0.000001469 -0.000001745 24 6 -0.000000057 -0.000000503 -0.000000300 25 6 -0.000000388 0.000000199 0.000005422 26 6 0.000000092 -0.000001678 0.000000359 27 6 0.000000149 0.000001738 -0.000000051 28 6 -0.000000036 -0.000000733 0.000000687 29 6 0.000000342 0.000002724 0.000000885 30 6 0.000000045 0.000001431 0.000001264 31 6 0.000000303 0.000002592 0.000001790 32 1 0.000000024 -0.000001721 -0.000003216 33 1 -0.000000271 -0.000002011 0.000001972 34 1 -0.000000314 -0.000003390 0.000000482 35 1 0.000000360 0.000002722 -0.000002986 36 1 0.000000344 0.000002100 -0.000004203 37 1 0.000000299 0.000001052 -0.000005299 38 1 0.000000079 0.000001985 0.000002142 39 1 0.000000388 0.000003858 0.000000035 40 1 -0.000000008 -0.000001800 -0.000002906 41 1 0.000000469 0.000004725 -0.000000884 42 1 -0.000000482 -0.000004036 0.000002616 43 1 -0.000000361 -0.000004971 -0.000001037 44 1 -0.000000177 0.000001250 0.000006762 45 1 -0.000000346 -0.000003466 0.000000108 46 1 0.000000217 0.000002671 -0.000000181 47 1 -0.000000254 -0.000001727 0.000001200 48 1 0.000000346 0.000004436 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006762 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000057 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= 8.64D-12 DEPred=-6.76D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00234 0.00315 0.00492 0.00534 Eigenvalues --- 0.00728 0.00995 0.01320 0.01406 0.01541 Eigenvalues --- 0.01623 0.01803 0.01906 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02155 0.02171 Eigenvalues --- 0.02173 0.02192 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02265 0.02273 0.02354 Eigenvalues --- 0.02432 0.02462 0.02592 0.02812 0.03882 Eigenvalues --- 0.04131 0.04953 0.05137 0.05294 0.05585 Eigenvalues --- 0.05629 0.05670 0.05941 0.06418 0.06860 Eigenvalues --- 0.07685 0.07919 0.08341 0.09251 0.12742 Eigenvalues --- 0.14499 0.15330 0.15829 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16019 0.16054 0.16137 0.16387 0.17344 Eigenvalues --- 0.17703 0.19090 0.19415 0.20893 0.21999 Eigenvalues --- 0.22489 0.22823 0.23163 0.23511 0.23870 Eigenvalues --- 0.24024 0.24438 0.24594 0.24890 0.24983 Eigenvalues --- 0.25060 0.25361 0.25857 0.26210 0.27128 Eigenvalues --- 0.27346 0.28333 0.29326 0.30051 0.30842 Eigenvalues --- 0.32273 0.32937 0.33726 0.34096 0.34321 Eigenvalues --- 0.34475 0.34544 0.34579 0.34873 0.35237 Eigenvalues --- 0.35317 0.35376 0.35398 0.35539 0.35599 Eigenvalues --- 0.35641 0.35737 0.35895 0.35982 0.36524 Eigenvalues --- 0.36812 0.41349 0.41558 0.41920 0.42288 Eigenvalues --- 0.42714 0.43451 0.45051 0.45297 0.46003 Eigenvalues --- 0.46187 0.46699 0.47009 0.47332 0.47415 Eigenvalues --- 0.47924 0.48337 0.49026 0.50049 0.51167 Eigenvalues --- 0.52180 0.53043 0.54724 0.55149 0.58999 Eigenvalues --- 0.63027 0.64882 1.22054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.43571866D-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= 1.42413527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 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2.10408 A59 2.25107 0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08396 -0.00000 0.00000 -0.00000 -0.00000 2.08396 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07348 A74 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A75 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.236470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455933 2.590366 2 9 0 -3.561581 -1.046952 1.719172 3 9 0 -6.947928 -0.992630 -1.521508 4 8 0 -0.807799 0.398217 -1.194839 5 7 0 -2.256838 1.996804 0.866955 6 7 0 1.600806 -1.023287 0.196116 7 7 0 -2.030687 2.790712 -0.215265 8 7 0 -3.938348 3.410138 0.846306 9 7 0 8.794326 0.587300 -1.735625 10 6 0 -1.523859 -0.145792 -0.105920 11 6 0 -0.842226 -1.500986 0.250494 12 6 0 -1.428114 0.829448 1.089842 13 6 0 -2.985929 -0.386778 -0.484957 14 6 0 -0.760060 -2.410774 -0.970468 15 6 0 0.517372 -1.309112 0.858000 16 6 0 -3.939322 -0.824078 0.434977 17 6 0 -3.439378 -0.163218 -1.786866 18 6 0 2.690226 -0.895023 1.030101 19 6 0 -5.271881 -1.034890 0.121637 20 6 0 -4.766069 -0.362095 -2.155134 21 6 0 -3.400031 2.371756 1.469688 22 6 0 2.418204 -1.093291 2.365019 23 6 0 -5.660564 -0.795971 -1.188551 24 6 0 3.998458 -0.576512 0.455629 25 6 0 -3.068485 3.618071 -0.172454 26 6 0 5.138327 -0.426438 1.262521 27 6 0 4.131983 -0.414890 -0.932698 28 6 0 6.369666 -0.127671 0.707279 29 6 0 5.358967 -0.116127 -1.500429 30 6 0 6.491019 0.029980 -0.683477 31 6 0 7.755528 0.336211 -1.260688 32 1 0 -1.480881 -1.969965 1.007520 33 1 0 -0.388196 1.150041 1.199666 34 1 0 -1.755136 0.369006 2.022899 35 1 0 -0.120135 -1.965622 -1.733743 36 1 0 -1.752180 -2.572919 -1.399439 37 1 0 -0.343157 -3.381809 -0.694608 38 1 0 -1.067719 1.334347 -1.263663 39 1 0 -2.718088 0.171423 -2.524741 40 1 0 -5.976005 -1.370112 0.872763 41 1 0 -5.106187 -0.186373 -3.168932 42 1 0 -3.783653 1.870494 2.347730 43 1 0 3.092398 -1.056863 3.208858 44 1 0 -3.189177 4.403584 -0.905252 45 1 0 5.064201 -0.543764 2.339112 46 1 0 3.253755 -0.528297 -1.558774 47 1 0 7.242959 -0.014366 1.340698 48 1 0 5.451032 0.005825 -2.574540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429386 0.000000 3 F 8.750138 4.687463 0.000000 4 O 4.497762 4.261841 6.304154 0.000000 5 N 4.899472 3.419514 6.053742 2.984325 0.000000 6 N 2.573565 5.382425 8.719635 3.123588 4.944936 7 N 5.805563 4.562165 6.340284 2.859904 1.361115 8 N 6.986667 4.557357 5.835107 4.799821 2.196683 9 N 9.349198 12.933477 15.822787 9.619199 11.440645 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123789 6.377932 2.386869 3.823048 12 C 3.503009 2.910088 6.372398 2.406350 1.448855 13 C 4.964631 2.371790 4.139919 2.421652 2.835613 14 C 3.988468 4.116151 6.372166 2.818342 5.004320 15 C 1.755700 4.177105 7.841743 2.980805 4.315716 16 C 5.210300 1.357025 3.592764 3.735872 3.312813 17 C 6.203444 3.617765 3.615005 2.755162 3.620340 18 C 2.543062 6.291501 9.970669 4.342695 5.732602 19 C 6.532950 2.340383 2.347519 4.869798 4.340179 20 C 7.367199 4.114617 2.357874 4.143446 4.581885 21 C 5.764502 3.431604 5.731834 4.208827 1.345646 22 C 1.710367 6.014740 10.140989 5.030335 5.800767 23 C 7.480968 3.594937 1.344189 4.997545 4.859017 24 C 3.975581 7.679326 11.131289 5.174384 6.776421 25 C 6.931896 5.058047 6.174835 4.064903 2.089892 26 C 4.687794 8.733955 12.415674 6.486531 7.792114 27 C 4.985243 8.162282 11.110577 5.013113 7.062016 28 C 6.062704 10.024902 13.530482 7.443830 8.885689 29 C 6.297772 9.529346 12.338086 6.195719 8.250423 30 C 6.763713 10.391692 13.503826 7.325969 9.099299 31 C 8.182423 11.784297 14.765686 8.563805 10.369760 32 H 2.792861 2.384893 6.102440 3.303287 4.044394 33 H 3.169867 3.894488 7.417945 2.544594 2.078348 34 H 3.160430 2.315261 6.432881 3.354421 2.058552 35 H 4.442504 4.960860 6.900038 2.520125 5.199034 36 H 4.846362 3.915130 5.432128 3.124318 5.125777 37 H 3.965021 4.651466 7.072124 3.841187 5.918626 38 H 5.097746 4.559303 6.329152 0.973979 2.528318 39 H 6.397148 4.495188 4.500338 2.338649 3.879223 40 H 6.953993 2.578814 2.611448 5.840575 5.016808 41 H 8.319659 5.198074 2.599244 4.766019 5.401244 42 H 5.637979 2.992640 5.760305 4.855214 2.130683 43 H 2.443894 6.818702 11.099038 6.059813 6.589668 44 H 7.884475 6.060910 6.605082 4.668810 3.130905 45 H 4.405025 8.662657 12.625257 6.917840 7.887924 46 H 4.927960 7.580418 10.212313 4.181758 6.528931 47 H 6.755947 10.860366 14.509669 8.450673 9.721903 48 H 7.127423 10.038501 12.483590 6.421099 8.672898 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620521 11.151117 13.294952 0.000000 10 C 3.259563 2.981926 4.402401 10.471786 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661384 2.431656 3.608399 10.608496 1.545997 13 C 4.680507 3.328912 4.134723 11.886438 1.529507 14 C 2.976529 5.407428 6.876424 10.042917 2.541845 15 C 1.301389 4.945003 6.490370 8.878695 2.539504 16 C 5.548852 4.139131 4.254148 12.994202 2.566536 17 C 5.484103 3.630432 4.466703 12.256811 2.548548 18 C 1.377976 6.117401 7.906086 6.863422 4.428363 19 C 6.873101 5.025343 4.696991 14.280725 3.858750 20 C 6.819285 4.602781 4.891166 13.600060 3.841613 21 C 6.177108 2.211264 1.325379 12.734231 3.512920 22 C 2.318875 6.444841 7.936820 7.764959 4.747963 23 C 7.395706 5.194957 4.979761 14.531227 4.325176 24 C 2.452690 6.938219 8.890382 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343230 4.069024 26 C 3.742660 7.995540 9.862991 4.835584 6.807064 27 C 2.837468 6.983488 9.106368 4.835961 5.722283 28 C 4.879082 8.940580 10.899108 3.515386 7.935323 29 C 4.221964 8.044150 10.216740 3.514515 7.022737 30 C 5.079098 8.969968 11.069661 2.592845 8.037582 31 C 6.469244 10.143347 12.273353 1.169492 9.363378 32 H 3.324360 4.945860 5.916979 10.938204 2.137570 33 H 3.112329 2.718751 4.223326 9.656672 2.161821 34 H 4.066690 3.309073 3.924190 11.201130 2.202358 35 H 2.752088 5.345904 7.080551 9.272811 2.816386 36 H 4.023639 5.499851 6.754233 11.014935 2.759758 37 H 3.183553 6.416973 7.837752 10.016544 3.494627 38 H 3.848430 2.036528 4.123274 9.901553 1.933712 39 H 5.242446 3.559055 4.831384 11.546918 2.716155 40 H 7.614867 5.836248 5.196493 15.126064 4.719998 41 H 7.550346 5.200566 5.515512 13.995613 4.713466 42 H 6.480417 3.238616 2.156087 13.286306 3.897753 43 H 3.361932 7.264602 8.658357 7.724193 5.755661 44 H 7.321739 2.102269 2.148522 12.603883 4.910095 45 H 4.100912 8.245059 9.945235 5.638849 7.038401 46 H 2.461076 6.383272 8.545293 5.654534 5.008262 47 H 5.844817 9.812747 11.704413 3.497500 8.886342 48 H 4.853849 8.324536 10.557083 3.495640 7.400418 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501461 2.900364 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821072 4.502925 17 C 3.561693 3.647741 1.396625 3.591206 4.895331 18 C 3.667859 4.465210 5.896817 4.266643 2.218644 19 C 4.455974 4.380379 2.452261 4.841724 5.842336 20 C 4.741378 4.805370 2.441106 4.652809 6.155532 21 C 4.798639 2.532084 3.406115 5.983009 5.410083 22 C 3.907408 4.485217 6.150299 4.791930 2.435333 23 C 5.077822 5.074119 2.795738 5.164309 6.528290 24 C 4.932439 5.641510 7.049991 5.295447 3.580023 25 C 5.598202 3.472841 4.017871 6.504816 6.180399 26 C 6.160021 6.687692 8.310162 6.611716 4.721861 27 C 5.227074 6.045968 7.132036 5.283660 4.131785 28 C 7.355680 7.865609 9.434814 7.672052 5.972257 29 C 6.590778 7.325851 8.410810 6.556581 5.516017 30 C 7.549346 8.154537 9.488184 7.656225 6.312984 31 C 8.920781 9.492501 10.793673 8.952396 7.719250 32 H 1.095860 2.801120 2.645589 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055711 35 H 2.162059 4.182805 3.502141 1.090987 2.748555 36 H 2.167795 4.228196 2.671634 1.092982 3.441527 37 H 2.163280 4.700647 3.999801 1.092161 2.728952 38 H 3.222209 2.433884 2.692245 3.769157 3.741904 39 H 3.744027 3.893872 2.131677 3.594075 4.909493 40 H 5.173010 5.056530 3.427959 5.629082 6.493681 41 H 5.621570 5.718153 3.426278 5.354440 7.007221 42 H 4.941384 2.866116 3.708875 6.203371 5.552297 43 H 4.942714 5.336987 7.144182 5.843053 3.495843 44 H 6.458164 4.456028 4.813057 7.234662 7.034377 45 H 6.337544 6.752521 8.532561 6.954211 4.842840 46 H 4.582208 5.547841 6.332991 4.472195 3.733398 47 H 8.292695 8.715645 10.397204 8.667904 6.866067 48 H 7.060906 7.837647 8.700737 6.854973 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656584 6.785491 0.000000 19 C 1.385041 2.785725 8.014987 0.000000 20 C 2.757828 1.391144 8.125642 2.427383 0.000000 21 C 3.402178 4.127079 6.925049 4.114158 4.741237 22 C 6.649487 7.239783 1.376703 8.010842 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941667 7.779525 1.463878 9.287672 9.147622 25 C 4.567277 4.128200 7.414641 5.156694 4.759678 26 C 9.123961 9.107418 2.503356 10.490199 10.477670 27 C 8.196581 7.623546 2.482292 9.483074 8.981785 28 C 10.336071 10.121233 3.772442 11.691520 11.500128 29 C 9.523926 8.803133 3.759314 10.793061 10.149162 30 C 10.524845 9.993377 4.270598 11.838411 11.359644 31 C 11.873966 11.218388 5.693939 13.172097 12.572910 32 H 2.772147 3.861171 4.307452 4.003853 4.835296 33 H 4.134294 4.466960 3.699692 5.457696 5.719004 34 H 2.952222 4.199315 4.727014 4.237124 5.201556 35 H 4.537914 3.777414 4.084500 5.554205 4.932907 36 H 3.347703 2.967051 5.334133 4.131284 3.813442 37 H 4.555256 4.597711 4.284873 5.519657 5.551032 38 H 3.973699 2.853281 4.934936 5.020689 4.165384 39 H 3.352964 1.084760 6.559273 3.870448 2.148366 40 H 2.153575 3.868422 8.680669 1.082753 3.412947 41 H 3.841407 2.165386 8.883587 3.402247 1.083672 42 H 3.308107 4.620540 7.162076 3.951148 5.121072 43 H 7.562651 8.271636 2.221467 8.915861 9.539948 44 H 5.448613 4.657845 8.147895 5.913472 5.173054 45 H 9.206939 9.459353 2.733615 10.582674 10.810432 46 H 7.470133 6.706962 2.674757 8.704418 8.043683 47 H 11.248083 11.131763 4.647516 12.615420 12.512334 48 H 9.895691 8.926836 4.628933 11.105555 10.232322 21 22 23 24 25 21 C 0.000000 22 C 6.830814 0.000000 23 C 4.712827 8.830784 0.000000 24 C 8.028588 2.531804 9.800418 0.000000 25 C 2.088026 7.664167 5.218726 8.242008 0.000000 26 C 8.987567 3.009861 11.079727 1.404599 9.261153 27 C 8.382606 3.777857 9.803298 1.404067 8.287912 28 C 10.113128 4.392559 12.197016 2.426399 10.192310 29 C 9.577640 4.954253 11.044886 2.426748 9.312878 30 C 10.390038 5.209883 12.190088 2.806823 10.223485 31 C 11.663828 6.608801 13.463973 4.230176 11.362839 32 H 4.769410 4.220690 4.865258 5.680620 5.927813 33 H 3.261387 3.777097 6.106423 4.772558 3.893306 34 H 2.650043 4.435327 5.188733 6.037730 4.135321 35 H 6.311302 4.899385 5.688732 4.866804 6.504461 36 H 5.949547 5.809695 4.298543 6.363706 6.447209 37 H 6.865287 4.714207 5.933409 5.295504 7.529833 38 H 3.739933 5.586807 5.063410 5.680977 3.226329 39 H 4.611071 7.203523 3.373340 7.386068 4.187531 40 H 4.581871 8.530311 2.162904 10.014675 5.867549 41 H 5.565230 9.384220 2.144960 9.807355 5.254038 42 H 1.081383 6.873671 4.810209 8.374314 3.149098 43 H 7.545314 1.080707 9.798959 2.938018 8.440660 44 H 3.132591 8.506058 5.763973 8.849601 1.081014 45 H 8.994407 2.702582 11.292855 2.164344 9.474671 46 H 7.864779 4.051359 8.926018 2.148192 7.686675 47 H 10.907953 5.048918 13.172278 3.409713 11.036761 48 H 10.014726 5.899606 11.226371 3.410428 9.560362 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747320 5.237176 6.895193 6.474842 7.219720 34 H 6.980741 6.633870 8.245602 7.953594 8.685533 35 H 6.244846 4.596406 7.173156 5.787541 6.985187 36 H 7.692366 6.284768 8.739673 7.524257 8.673985 37 H 6.527729 5.374586 7.590566 6.620291 7.638481 38 H 6.927985 5.496023 7.831781 6.592589 7.692366 39 H 8.742085 7.057041 9.650009 8.146822 9.392439 40 H 11.161129 10.312301 12.409135 11.648438 12.641551 41 H 11.164474 9.507721 12.112954 10.597561 11.862524 42 H 9.276600 8.868003 10.477290 10.116446 10.869433 43 H 2.893353 4.318027 4.226320 5.310339 5.280352 44 H 9.867911 8.764578 10.700654 9.687764 10.624677 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084757 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546105 3.311392 0.000000 34 H 10.061598 2.564566 1.776585 0.000000 35 H 8.218776 3.060420 4.287669 4.715515 0.000000 36 H 9.943782 2.496119 4.740910 4.513018 1.773172 37 H 8.929324 2.486958 4.912023 4.842226 1.770630 38 H 8.879525 4.030813 2.561974 3.493697 3.465355 39 H 10.550906 4.311971 4.500811 4.652671 3.455719 40 H 14.000648 4.536973 6.138538 4.707768 6.437369 41 H 13.013002 5.810921 6.567351 6.204281 5.485090 42 H 12.187182 4.674189 3.655985 2.544574 6.692949 43 H 6.607744 5.156987 4.584955 5.190201 5.964521 44 H 11.681456 6.870160 4.781393 5.187327 7.118440 45 H 4.579974 6.829735 5.822022 6.887416 6.744417 46 H 4.593712 5.575038 4.867198 6.222743 3.671464 47 H 2.674479 8.946550 7.720768 9.032059 8.214301 48 H 2.673212 8.048995 7.046308 8.555537 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969086 4.805304 0.000000 39 H 3.119405 4.649209 2.380426 0.000000 40 H 4.944728 6.183247 5.997473 4.953119 0.000000 41 H 4.480632 6.246563 4.717188 2.499204 4.300363 42 H 6.157278 6.977071 4.550375 5.269084 4.181323 43 H 6.856002 5.696092 6.559565 8.254973 9.369706 44 H 7.140082 8.291957 3.748234 4.555860 6.653068 45 H 8.034755 6.818906 7.355795 9.205029 11.167774 46 H 5.409737 4.671948 4.715047 6.089795 9.581727 47 H 9.745105 8.545835 8.813007 10.686374 13.296541 48 H 7.740611 6.970140 6.780670 8.170950 12.014753 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423567 7.522701 0.000000 44 H 5.465060 4.165554 9.284426 0.000000 45 H 11.571649 9.171326 2.215341 10.154820 0.000000 46 H 8.520455 8.398814 4.799555 8.140142 4.297844 47 H 13.147918 11.231784 4.669473 11.549547 2.454400 48 H 10.575686 10.629447 6.335626 9.837684 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8925825427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3117. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1349 250. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 -0.000004202 -0.000002012 2 9 -0.000000166 -0.000003014 -0.000002034 3 9 0.000000229 0.000001950 -0.000002432 4 8 0.000000156 0.000001892 0.000000668 5 7 -0.000000421 -0.000001489 0.000002878 6 7 0.000000104 -0.000000280 -0.000001173 7 7 -0.000000010 0.000000275 0.000004222 8 7 -0.000000438 -0.000001794 0.000005064 9 7 0.000000250 0.000003341 0.000002387 10 6 -0.000000019 0.000000053 -0.000000295 11 6 0.000000048 -0.000000477 -0.000002356 12 6 -0.000000244 -0.000001927 0.000001267 13 6 0.000000058 0.000000580 -0.000000861 14 6 0.000000268 0.000001460 -0.000003801 15 6 -0.000000048 -0.000001299 -0.000001833 16 6 0.000000060 -0.000000972 -0.000001677 17 6 0.000000226 0.000002606 -0.000000612 18 6 -0.000000011 -0.000001513 -0.000000861 19 6 0.000000013 -0.000000580 -0.000002216 20 6 0.000000380 0.000003129 -0.000001099 21 6 -0.000000384 -0.000002527 0.000003709 22 6 -0.000000271 -0.000003606 -0.000001315 23 6 0.000000224 0.000001533 -0.000001975 24 6 -0.000000041 -0.000000516 -0.000000104 25 6 -0.000000057 -0.000000066 0.000005606 26 6 -0.000000286 -0.000001751 0.000000216 27 6 0.000000138 0.000001716 0.000000187 28 6 -0.000000158 -0.000000777 0.000001029 29 6 0.000000136 0.000002707 0.000000723 30 6 0.000000067 0.000001494 0.000001150 31 6 0.000000198 0.000002456 0.000001812 32 1 -0.000000060 -0.000001748 -0.000003191 33 1 -0.000000269 -0.000001948 0.000001958 34 1 -0.000000344 -0.000003386 0.000000534 35 1 0.000000367 0.000002743 -0.000002982 36 1 0.000000366 0.000002094 -0.000004194 37 1 0.000000307 0.000001062 -0.000005284 38 1 0.000000099 0.000001906 0.000002184 39 1 0.000000325 0.000003822 0.000000078 40 1 -0.000000059 -0.000001820 -0.000002865 41 1 0.000000465 0.000004717 -0.000000852 42 1 -0.000000486 -0.000004021 0.000002639 43 1 -0.000000414 -0.000004968 -0.000001078 44 1 -0.000000153 0.000001192 0.000006773 45 1 -0.000000312 -0.000003452 0.000000018 46 1 0.000000270 0.000002675 -0.000000194 47 1 -0.000000176 -0.000001713 0.000001233 48 1 0.000000371 0.000004445 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000039 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= -1.23D-11 DEPred=-2.24D-12 R= 5.49D+00 Trust test= 5.49D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00316 0.00491 0.00540 Eigenvalues --- 0.00725 0.00995 0.01320 0.01406 0.01541 Eigenvalues --- 0.01626 0.01803 0.01906 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02192 0.02207 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02265 0.02274 0.02352 Eigenvalues --- 0.02430 0.02463 0.02589 0.02819 0.03894 Eigenvalues --- 0.04174 0.04953 0.05135 0.05307 0.05588 Eigenvalues --- 0.05629 0.05669 0.05946 0.06422 0.06859 Eigenvalues --- 0.07698 0.07906 0.08343 0.09261 0.12740 Eigenvalues --- 0.14504 0.15325 0.15826 0.15986 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16019 0.16055 0.16136 0.16390 0.17350 Eigenvalues --- 0.17693 0.19084 0.19403 0.20935 0.21996 Eigenvalues --- 0.22488 0.22825 0.23147 0.23516 0.23867 Eigenvalues --- 0.24037 0.24464 0.24589 0.24900 0.24981 Eigenvalues --- 0.25067 0.25376 0.25885 0.26224 0.27142 Eigenvalues --- 0.27360 0.28331 0.29342 0.30081 0.30835 Eigenvalues --- 0.32246 0.32947 0.33719 0.34121 0.34318 Eigenvalues --- 0.34476 0.34546 0.34579 0.34877 0.35243 Eigenvalues --- 0.35320 0.35377 0.35397 0.35539 0.35601 Eigenvalues --- 0.35641 0.35726 0.35899 0.35986 0.36461 Eigenvalues --- 0.36846 0.41330 0.41568 0.41996 0.42290 Eigenvalues --- 0.42704 0.43379 0.45052 0.45290 0.46009 Eigenvalues --- 0.46176 0.46699 0.46989 0.47348 0.47412 Eigenvalues --- 0.47929 0.48365 0.49053 0.50058 0.51127 Eigenvalues --- 0.52193 0.53041 0.54754 0.55183 0.59049 Eigenvalues --- 0.62969 0.64699 1.22054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.48369736D-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= 1.42683782D-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 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 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0.00098 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.532731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455937 2.590362 2 9 0 -3.561573 -1.046953 1.719174 3 9 0 -6.947933 -0.992630 -1.521493 4 8 0 -0.807802 0.398216 -1.194846 5 7 0 -2.256836 1.996804 0.866951 6 7 0 1.600806 -1.023287 0.196113 7 7 0 -2.030687 2.790711 -0.215271 8 7 0 -3.938346 3.410137 0.846304 9 7 0 8.794329 0.587303 -1.735615 10 6 0 -1.523859 -0.145792 -0.105926 11 6 0 -0.842226 -1.500986 0.250488 12 6 0 -1.428111 0.829449 1.089836 13 6 0 -2.985931 -0.386777 -0.484957 14 6 0 -0.760059 -2.410773 -0.970475 15 6 0 0.517372 -1.309113 0.857996 16 6 0 -3.939320 -0.824078 0.434980 17 6 0 -3.439385 -0.163218 -1.786864 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271880 -1.034890 0.121645 20 6 0 -4.766076 -0.362094 -2.155128 21 6 0 -3.400026 2.371757 1.469687 22 6 0 2.418202 -1.093293 2.365017 23 6 0 -5.660568 -0.795971 -1.188541 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618069 -0.172458 26 6 0 5.138325 -0.426438 1.262524 27 6 0 4.131985 -0.414890 -0.932697 28 6 0 6.369665 -0.127670 0.707284 29 6 0 5.358970 -0.116126 -1.500425 30 6 0 6.491020 0.029981 -0.683471 31 6 0 7.755531 0.336213 -1.260680 32 1 0 -1.480881 -1.969965 1.007514 33 1 0 -0.388192 1.150042 1.199657 34 1 0 -1.755130 0.369008 2.022895 35 1 0 -0.120133 -1.965621 -1.733749 36 1 0 -1.752179 -2.572917 -1.399447 37 1 0 -0.343157 -3.381809 -0.694614 38 1 0 -1.067721 1.334347 -1.263669 39 1 0 -2.718097 0.171423 -2.524742 40 1 0 -5.976001 -1.370113 0.872774 41 1 0 -5.106198 -0.186373 -3.168924 42 1 0 -3.783645 1.870497 2.347732 43 1 0 3.092395 -1.056866 3.208857 44 1 0 -3.189180 4.403581 -0.905257 45 1 0 5.064197 -0.543764 2.339115 46 1 0 3.253758 -0.528298 -1.558774 47 1 0 7.242957 -0.014365 1.340705 48 1 0 5.451037 0.005826 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429376 0.000000 3 F 8.750132 4.687463 0.000000 4 O 4.497766 4.261840 6.304155 0.000000 5 N 4.899472 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382419 8.719637 3.123593 4.944934 7 N 5.805566 4.562165 6.340283 2.859903 1.361115 8 N 6.986666 4.557358 5.835104 4.799820 2.196682 9 N 9.349198 12.933471 15.822795 9.619204 11.440642 10 C 3.769816 2.880166 5.669352 1.412243 2.464642 11 C 2.837344 3.123786 6.377932 2.386870 3.823047 12 C 3.503009 2.910088 6.372397 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116151 6.372170 2.818341 5.004320 15 C 1.755700 4.177098 7.841742 2.980808 4.315715 16 C 5.210293 1.357025 3.592764 3.735873 3.312813 17 C 6.203444 3.617765 3.615005 2.755163 3.620339 18 C 2.543061 6.291494 9.970670 4.342700 5.732600 19 C 6.532943 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143447 4.581883 21 C 5.764500 3.431606 5.731833 4.208827 1.345646 22 C 1.710367 6.014730 10.140986 5.030340 5.800765 23 C 7.480963 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679318 11.131292 5.174389 6.776418 25 C 6.931897 5.058047 6.174833 4.064901 2.089891 26 C 4.687793 8.733946 12.415675 6.486536 7.792110 27 C 4.985242 8.162277 11.110583 5.013119 7.062014 28 C 6.062704 10.024894 13.530485 7.443835 8.885685 29 C 6.297772 9.529342 12.338095 6.195724 8.250421 30 C 6.763713 10.391686 13.503832 7.325974 9.099296 31 C 8.182423 11.784291 14.765694 8.563810 10.369757 32 H 2.792861 2.384888 6.102436 3.303287 4.044394 33 H 3.169872 3.894487 7.417945 2.544594 2.078347 34 H 3.160427 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960860 6.900045 2.520125 5.199034 36 H 4.846362 3.915133 5.432133 3.124315 5.125777 37 H 3.965020 4.651465 7.072127 3.841187 5.918626 38 H 5.097750 4.559303 6.329154 0.973979 2.528317 39 H 6.397151 4.495188 4.500338 2.338651 3.879222 40 H 6.953984 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766020 5.401243 42 H 5.637974 2.992643 5.760305 4.855214 2.130683 43 H 2.443894 6.818691 11.099033 6.059818 6.589665 44 H 7.884477 6.060910 6.605078 4.668808 3.130904 45 H 4.405024 8.662646 12.625254 6.917844 7.887919 46 H 4.927960 7.580415 10.212322 4.181763 6.528930 47 H 6.755946 10.860357 14.509671 8.450678 9.721898 48 H 7.127423 10.038498 12.483601 6.421104 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269316 0.000000 9 N 7.620521 11.151117 13.294950 0.000000 10 C 3.259564 2.981925 4.402399 10.471787 0.000000 11 C 2.489891 4.477503 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608398 10.608491 1.545997 13 C 4.680508 3.328911 4.134720 11.886441 1.529507 14 C 2.976530 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945003 6.490368 8.878695 2.539505 16 C 5.548850 4.139131 4.254147 12.994202 2.566535 17 C 5.484108 3.630430 4.466699 12.256820 2.548548 18 C 1.377976 6.117402 7.906083 6.863422 4.428364 19 C 6.873100 5.025342 4.696989 14.280727 3.858750 20 C 6.819289 4.602779 4.891161 13.600071 3.841613 21 C 6.177106 2.211265 1.325379 12.734226 3.512920 22 C 2.318875 6.444842 7.936817 7.764959 4.747964 23 C 7.395708 5.194957 4.979758 14.531234 4.325176 24 C 2.452690 6.938220 8.890380 5.399667 5.567482 25 C 6.593960 1.327923 1.355644 12.343231 4.069023 26 C 3.742660 7.995540 9.862987 4.835584 6.807064 27 C 2.837468 6.983488 9.106367 4.835961 5.722285 28 C 4.879081 8.940580 10.899105 3.515387 7.935323 29 C 4.221964 8.044150 10.216739 3.514515 7.022738 30 C 5.079098 8.969968 11.069659 2.592845 8.037583 31 C 6.469244 10.143348 12.273351 1.169492 9.363379 32 H 3.324360 4.945859 5.916978 10.938205 2.137569 33 H 3.112326 2.718751 4.223326 9.656666 2.161821 34 H 4.066685 3.309073 3.924190 11.201122 2.202358 35 H 2.752089 5.345903 7.080550 9.272813 2.816386 36 H 4.023640 5.499849 6.754233 11.014937 2.759758 37 H 3.183554 6.416972 7.837751 10.016546 3.494627 38 H 3.848434 2.036526 4.123273 9.901557 1.933712 39 H 5.242453 3.559053 4.831380 11.546931 2.716156 40 H 7.614865 5.836248 5.196492 15.126064 4.719998 41 H 7.550352 5.200564 5.515507 13.995628 4.713466 42 H 6.480413 3.238617 2.156087 13.286298 3.897754 43 H 3.361932 7.264603 8.658353 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603886 4.910093 45 H 4.100911 8.245058 9.945230 5.638849 7.038401 46 H 2.461076 6.383273 8.545293 5.654534 5.008264 47 H 5.844816 9.812746 11.704409 3.497500 8.886342 48 H 4.853849 8.324537 10.557083 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077199 1.395159 3.821074 4.502922 17 C 3.561694 3.647741 1.396625 3.591209 4.895333 18 C 3.667859 4.465207 5.896817 4.266644 2.218644 19 C 4.455972 4.380378 2.452261 4.841726 5.842333 20 C 4.741378 4.805370 2.441106 4.652813 6.155533 21 C 4.798638 2.532084 3.406115 5.983010 5.410081 22 C 3.907408 4.485214 6.150298 4.791931 2.435333 23 C 5.077821 5.074119 2.795738 5.164313 6.528290 24 C 4.932439 5.641507 7.049992 5.295448 3.580022 25 C 5.598200 3.472840 4.017869 6.504814 6.180399 26 C 6.160021 6.687687 8.310162 6.611717 4.721860 27 C 5.227074 6.045965 7.132040 5.283661 4.131784 28 C 7.355679 7.865604 9.434815 7.672053 5.972257 29 C 6.590779 7.325847 8.410814 6.556582 5.516017 30 C 7.549347 8.154533 9.488187 7.656226 6.312984 31 C 8.920782 9.492496 10.793677 8.952397 7.719250 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055707 35 H 2.162059 4.182804 3.502145 1.090987 2.748555 36 H 2.167795 4.228196 2.671636 1.092982 3.441528 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769157 3.741906 39 H 3.744029 3.893872 2.131677 3.594078 4.909497 40 H 5.173008 5.056529 3.427959 5.629084 6.493676 41 H 5.621571 5.718152 3.426278 5.354444 7.007223 42 H 4.941384 2.866116 3.708876 6.203373 5.552294 43 H 4.942714 5.336985 7.144181 5.843053 3.495843 44 H 6.458162 4.456027 4.813054 7.234660 7.034376 45 H 6.337544 6.752516 8.532560 6.954212 4.842839 46 H 4.582209 5.547839 6.332995 4.472196 3.733398 47 H 8.292695 8.715640 10.397205 8.667905 6.866067 48 H 7.060907 7.837644 8.700742 6.854975 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656581 6.785495 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402179 4.127078 6.925045 4.114159 4.741236 22 C 6.649481 7.239784 1.376703 8.010836 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941664 7.779531 1.463878 9.287671 9.147628 25 C 4.567276 4.128196 7.414641 5.156693 4.759674 26 C 9.123957 9.107423 2.503355 10.490195 10.477674 27 C 8.196581 7.623554 2.482292 9.483076 8.981794 28 C 10.336068 10.121239 3.772442 11.691518 11.500134 29 C 9.523927 8.803142 3.759314 10.793064 10.149172 30 C 10.524844 9.993385 4.270598 11.838412 11.359653 31 C 11.873966 11.218397 5.693939 13.172099 12.572920 32 H 2.772142 3.861168 4.307451 4.003849 4.835293 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952221 4.199314 4.727008 4.237123 5.201555 35 H 4.537917 3.777421 4.084501 5.554210 4.932915 36 H 3.347708 2.967053 5.334133 4.131289 3.813446 37 H 4.555256 4.597713 4.284874 5.519658 5.551035 38 H 3.973699 2.853282 4.934940 5.020691 4.165386 39 H 3.352964 1.084760 6.559280 3.870448 2.148366 40 H 2.153575 3.868422 8.680664 1.082753 3.412947 41 H 3.841407 2.165386 8.883592 3.402247 1.083672 42 H 3.308109 4.620540 7.162070 3.951149 5.121072 43 H 7.562644 8.271637 2.221467 8.915854 9.539948 44 H 5.448611 4.657840 8.147897 5.913471 5.173049 45 H 9.206933 9.459356 2.733614 10.582668 10.810434 46 H 7.470135 6.706972 2.674757 8.704422 8.043694 47 H 11.248079 11.131768 4.647516 12.615416 12.512340 48 H 9.895693 8.926847 4.628933 11.105559 10.232335 21 22 23 24 25 21 C 0.000000 22 C 6.830809 0.000000 23 C 4.712826 8.830781 0.000000 24 C 8.028584 2.531804 9.800420 0.000000 25 C 2.088026 7.664166 5.218723 8.242008 0.000000 26 C 8.987561 3.009860 11.079727 1.404598 9.261152 27 C 8.382603 3.777857 9.803304 1.404067 8.287913 28 C 10.113122 4.392558 12.197019 2.426399 10.192310 29 C 9.577637 4.954253 11.044893 2.426747 9.312879 30 C 10.390033 5.209883 12.190093 2.806823 10.223485 31 C 11.663824 6.608801 13.463979 4.230176 11.362840 32 H 4.769410 4.220689 4.865254 5.680620 5.927812 33 H 3.261387 3.777097 6.106423 4.772554 3.893306 34 H 2.650042 4.435321 5.188731 6.037724 4.135320 35 H 6.311303 4.899386 5.688738 4.866805 6.504460 36 H 5.949549 5.809695 4.298548 6.363707 6.447207 37 H 6.865287 4.714208 5.933412 5.295505 7.529831 38 H 3.739933 5.586811 5.063412 5.680981 3.226327 39 H 4.611070 7.203528 3.373340 7.386077 4.187527 40 H 4.581872 8.530302 2.162904 10.014671 5.867548 41 H 5.565229 9.384222 2.144960 9.807363 5.254034 42 H 1.081383 6.873663 4.810209 8.374307 3.149098 43 H 7.545309 1.080707 9.798955 2.938017 8.440660 44 H 3.132591 8.506059 5.763970 8.849603 1.081014 45 H 8.994400 2.702581 11.292853 2.164344 9.474670 46 H 7.864778 4.051359 8.926025 2.148192 7.686676 47 H 10.907946 5.048917 13.172279 3.409713 11.036760 48 H 10.014724 5.899605 11.226381 3.410428 9.560363 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138970 8.069403 7.517316 8.391092 33 H 5.747316 5.237170 6.895188 6.474836 7.219714 34 H 6.980733 6.633864 8.245594 7.953588 8.685526 35 H 6.244847 4.596407 7.173157 5.787542 6.985189 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527730 5.374588 7.590568 6.620293 7.638483 38 H 6.927989 5.496028 7.831785 6.592593 7.692371 39 H 8.742093 7.057053 9.650019 8.146835 9.392450 40 H 11.161123 10.312301 12.409130 11.648439 12.641550 41 H 11.164481 9.507732 12.112963 10.597574 11.862536 42 H 9.276591 8.867999 10.477281 10.116441 10.869426 43 H 2.893352 4.318026 4.226319 5.310339 5.280351 44 H 9.867912 8.764580 10.700655 9.687767 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546099 3.311394 0.000000 34 H 10.061591 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287666 4.715514 0.000000 36 H 9.943784 2.496119 4.740910 4.513020 1.773172 37 H 8.929326 2.486957 4.912022 4.842226 1.770630 38 H 8.879530 4.030813 2.561973 3.493696 3.465355 39 H 10.550919 4.311969 4.500811 4.652671 3.455726 40 H 14.000648 4.536968 6.138537 4.707767 6.437373 41 H 13.013015 5.810917 6.567350 6.204280 5.485098 42 H 12.187175 4.674190 3.655985 2.544574 6.692951 43 H 6.607743 5.156987 4.584955 5.190195 5.964522 44 H 11.681459 6.870158 4.781392 5.187326 7.118439 45 H 4.579974 6.829734 5.822018 6.887407 6.744418 46 H 4.593712 5.575038 4.867193 6.222739 3.671465 47 H 2.674480 8.946549 7.720763 9.032051 8.214302 48 H 2.673212 8.048995 7.046302 8.555532 5.969210 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119405 4.649211 2.380428 0.000000 40 H 4.944734 6.183248 5.997474 4.953119 0.000000 41 H 4.480635 6.246566 4.717190 2.499203 4.300363 42 H 6.157282 6.977072 4.550375 5.269084 4.181325 43 H 6.856002 5.696092 6.559569 8.254978 9.369696 44 H 7.140078 8.291954 3.748232 4.555854 6.653067 45 H 8.034755 6.818907 7.355798 9.205036 11.167765 46 H 5.409738 4.671948 4.715052 6.089808 9.581729 47 H 9.745106 8.545837 8.813011 10.686384 13.296536 48 H 7.740612 6.970141 6.780675 8.170964 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423569 7.522693 0.000000 44 H 5.465055 4.165554 9.284427 0.000000 45 H 11.571653 9.171316 2.215340 10.154821 0.000000 46 H 8.520468 8.398812 4.799555 8.140145 4.297844 47 H 13.147927 11.231774 4.669472 11.549548 2.454400 48 H 10.575701 10.629444 6.335625 9.837687 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8927199089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2670 1499. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2051 113. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 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 -0.000000395 -0.000004057 -0.000001940 2 9 -0.000000246 -0.000003013 -0.000002028 3 9 0.000000264 0.000001961 -0.000002422 4 8 0.000000136 0.000001760 0.000000687 5 7 -0.000000068 -0.000001552 0.000003126 6 7 0.000000176 -0.000000169 -0.000001121 7 7 -0.000000374 0.000000278 0.000004322 8 7 -0.000000290 -0.000001523 0.000005139 9 7 0.000000343 0.000003339 0.000002336 10 6 0.000000056 0.000000056 -0.000000275 11 6 0.000000055 -0.000000539 -0.000002383 12 6 -0.000000149 -0.000001897 0.000001348 13 6 0.000000116 0.000000550 -0.000000968 14 6 0.000000297 0.000001493 -0.000003806 15 6 -0.000000040 -0.000001455 -0.000001900 16 6 0.000000010 -0.000001007 -0.000001565 17 6 0.000000189 0.000002612 -0.000000641 18 6 -0.000000056 -0.000001448 -0.000000992 19 6 -0.000000007 -0.000000579 -0.000002217 20 6 0.000000371 0.000003120 -0.000001065 21 6 -0.000000585 -0.000002647 0.000003401 22 6 -0.000000218 -0.000003723 -0.000001352 23 6 0.000000250 0.000001542 -0.000002026 24 6 -0.000000038 -0.000000505 -0.000000093 25 6 -0.000000133 -0.000000004 0.000005434 26 6 -0.000000359 -0.000001753 0.000000132 27 6 0.000000148 0.000001708 0.000000290 28 6 -0.000000147 -0.000000779 0.000001026 29 6 0.000000160 0.000002703 0.000000738 30 6 0.000000187 0.000001502 0.000001056 31 6 -0.000000050 0.000002446 0.000001959 32 1 -0.000000038 -0.000001746 -0.000003168 33 1 -0.000000226 -0.000001996 0.000001978 34 1 -0.000000340 -0.000003414 0.000000554 35 1 0.000000369 0.000002741 -0.000002984 36 1 0.000000341 0.000002106 -0.000004197 37 1 0.000000305 0.000001061 -0.000005281 38 1 0.000000072 0.000001932 0.000002171 39 1 0.000000364 0.000003846 0.000000071 40 1 -0.000000057 -0.000001817 -0.000002874 41 1 0.000000468 0.000004713 -0.000000833 42 1 -0.000000464 -0.000004058 0.000002625 43 1 -0.000000431 -0.000004989 -0.000001061 44 1 -0.000000176 0.000001232 0.000006785 45 1 -0.000000281 -0.000003446 0.000000011 46 1 0.000000279 0.000002682 -0.000000201 47 1 -0.000000169 -0.000001710 0.000001211 48 1 0.000000378 0.000004443 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006785 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000040 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= -3.05D-11 DEPred=-1.53D-12 R= 1.99D+01 Trust test= 1.99D+01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00315 0.00492 0.00536 Eigenvalues --- 0.00727 0.00996 0.01319 0.01406 0.01543 Eigenvalues --- 0.01623 0.01803 0.01907 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02155 0.02171 Eigenvalues --- 0.02173 0.02192 0.02207 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02265 0.02274 0.02353 Eigenvalues --- 0.02428 0.02463 0.02614 0.02819 0.03889 Eigenvalues --- 0.04191 0.04953 0.05140 0.05312 0.05590 Eigenvalues --- 0.05629 0.05670 0.05951 0.06441 0.06852 Eigenvalues --- 0.07701 0.07902 0.08347 0.09253 0.12739 Eigenvalues --- 0.14505 0.15325 0.15805 0.15986 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16019 0.16053 0.16135 0.16392 0.17365 Eigenvalues --- 0.17728 0.19086 0.19415 0.20921 0.21993 Eigenvalues --- 0.22489 0.22816 0.23161 0.23512 0.23864 Eigenvalues --- 0.24046 0.24484 0.24594 0.24890 0.24982 Eigenvalues --- 0.25067 0.25391 0.25878 0.26235 0.27106 Eigenvalues --- 0.27354 0.28340 0.29311 0.30081 0.30864 Eigenvalues --- 0.32255 0.32958 0.33723 0.34117 0.34325 Eigenvalues --- 0.34478 0.34550 0.34582 0.34879 0.35237 Eigenvalues --- 0.35318 0.35378 0.35396 0.35541 0.35603 Eigenvalues --- 0.35640 0.35729 0.35902 0.35986 0.36443 Eigenvalues --- 0.36853 0.41317 0.41567 0.41969 0.42293 Eigenvalues --- 0.42756 0.43407 0.45018 0.45337 0.45998 Eigenvalues --- 0.46168 0.46700 0.46976 0.47354 0.47424 Eigenvalues --- 0.47950 0.48372 0.49095 0.50070 0.51063 Eigenvalues --- 0.52201 0.53048 0.54730 0.55200 0.59059 Eigenvalues --- 0.63020 0.64618 1.21964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.44287559D-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= 1.42496276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 -0.00000 -0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 -0.00000 0.00000 -0.00000 -0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 -0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 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2.09068 A78 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A84 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12958 -0.00000 0.00000 -0.00000 -0.00000 -3.12958 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13634 D5 -2.87978 -0.00000 0.00000 -0.00000 -0.00000 -2.87978 D6 -0.80471 -0.00000 0.00000 -0.00000 -0.00000 -0.80471 D7 1.31819 -0.00000 0.00000 -0.00000 -0.00000 1.31819 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01587 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 1.04828 0.00000 0.00000 0.00000 0.00000 1.04828 D12 3.10294 0.00000 0.00000 0.00000 0.00000 3.10294 D13 1.91573 -0.00000 0.00000 -0.00000 -0.00000 1.91572 D14 -2.28189 -0.00000 0.00000 -0.00000 -0.00000 -2.28189 D15 -0.22723 -0.00000 0.00000 -0.00000 -0.00000 -0.22723 D16 -0.02264 -0.00000 0.00000 -0.00000 -0.00000 -0.02264 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -2.99076 -0.00000 0.00000 -0.00000 -0.00000 -2.99076 D19 0.16097 -0.00000 0.00000 0.00000 0.00000 0.16097 D20 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D21 3.13032 0.00000 0.00000 -0.00000 -0.00000 3.13032 D22 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D23 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D24 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D25 3.12839 -0.00000 0.00000 -0.00000 -0.00000 3.12839 D26 0.01824 0.00000 0.00000 0.00000 0.00000 0.01824 D27 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14110 -0.00000 0.00000 -0.00000 -0.00000 -3.14110 D30 -0.95090 0.00000 0.00000 -0.00000 -0.00000 -0.95090 D31 1.21867 0.00000 0.00000 -0.00000 -0.00000 1.21867 D32 -3.01913 0.00000 0.00000 -0.00000 -0.00000 -3.01913 D33 -3.01031 -0.00000 0.00000 -0.00000 -0.00000 -3.01031 D34 -0.84074 0.00000 0.00000 -0.00000 -0.00000 -0.84074 D35 1.20465 -0.00000 0.00000 -0.00000 -0.00000 1.20465 D36 1.14564 -0.00000 0.00000 -0.00000 -0.00000 1.14563 D37 -2.96798 -0.00000 0.00000 -0.00000 -0.00000 -2.96799 D38 -0.92259 -0.00000 0.00000 -0.00000 -0.00000 -0.92259 D39 1.28117 0.00000 0.00000 -0.00000 -0.00000 1.28117 D40 -0.80546 -0.00000 0.00000 -0.00000 -0.00000 -0.80546 D41 -2.90709 0.00000 0.00000 -0.00000 -0.00000 -2.90709 D42 -2.96371 -0.00000 0.00000 -0.00000 -0.00000 -2.96371 D43 1.23285 -0.00000 0.00000 -0.00000 -0.00000 1.23284 D44 -0.86879 -0.00000 0.00000 -0.00000 -0.00000 -0.86879 D45 -0.84436 0.00000 0.00000 -0.00000 -0.00000 -0.84436 D46 -2.93099 0.00000 0.00000 -0.00000 -0.00000 -2.93099 D47 1.25057 0.00000 0.00000 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0.81735 0.00000 0.00000 0.00000 0.00000 0.81735 D67 -0.24783 -0.00000 0.00000 -0.00000 -0.00000 -0.24783 D68 2.89825 0.00000 0.00000 0.00000 0.00000 2.89825 D69 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D70 3.12795 -0.00000 0.00000 -0.00000 -0.00000 3.12795 D71 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D72 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D73 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D74 0.01697 0.00000 0.00000 0.00000 0.00000 0.01697 D75 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D76 -3.13506 -0.00000 0.00000 -0.00000 -0.00000 -3.13506 D77 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13214 D78 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D79 0.00366 -0.00000 0.00000 -0.00000 -0.00000 0.00366 D80 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D81 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D82 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D83 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D84 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D85 0.00413 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D86 3.13272 -0.00000 0.00000 -0.00000 -0.00000 3.13272 D87 -3.13311 -0.00000 0.00000 -0.00000 -0.00000 -3.13311 D88 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D90 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D91 -0.01189 -0.00000 0.00000 -0.00000 -0.00000 -0.01189 D92 3.12930 -0.00000 0.00000 -0.00000 -0.00000 3.12930 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D99 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D102 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13940 0.00000 0.00000 -0.00000 -0.00000 3.13940 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D112 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.373736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455935 2.590363 2 9 0 -3.561578 -1.046952 1.719174 3 9 0 -6.947931 -0.992629 -1.521500 4 8 0 -0.807800 0.398216 -1.194843 5 7 0 -2.256836 1.996804 0.866953 6 7 0 1.600806 -1.023287 0.196114 7 7 0 -2.030687 2.790711 -0.215268 8 7 0 -3.938345 3.410139 0.846306 9 7 0 8.794327 0.587303 -1.735619 10 6 0 -1.523859 -0.145793 -0.105923 11 6 0 -0.842226 -1.500987 0.250490 12 6 0 -1.428112 0.829448 1.089839 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760060 -2.410774 -0.970472 15 6 0 0.517372 -1.309113 0.857997 16 6 0 -3.939321 -0.824078 0.434979 17 6 0 -3.439381 -0.163218 -1.786865 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034889 0.121642 20 6 0 -4.766073 -0.362095 -2.155131 21 6 0 -3.400027 2.371756 1.469688 22 6 0 2.418203 -1.093293 2.365017 23 6 0 -5.660566 -0.795971 -1.188545 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068483 3.618071 -0.172455 26 6 0 5.138325 -0.426436 1.262522 27 6 0 4.131984 -0.414892 -0.932698 28 6 0 6.369664 -0.127668 0.707282 29 6 0 5.358969 -0.116128 -1.500427 30 6 0 6.491019 0.029981 -0.683474 31 6 0 7.755529 0.336213 -1.260683 32 1 0 -1.480881 -1.969966 1.007516 33 1 0 -0.388193 1.150040 1.199662 34 1 0 -1.755133 0.369007 2.022897 35 1 0 -0.120134 -1.965622 -1.733747 36 1 0 -1.752180 -2.572917 -1.399444 37 1 0 -0.343158 -3.381810 -0.694612 38 1 0 -1.067720 1.334346 -1.263667 39 1 0 -2.718092 0.171422 -2.524742 40 1 0 -5.976003 -1.370111 0.872769 41 1 0 -5.106193 -0.186373 -3.168928 42 1 0 -3.783648 1.870495 2.347731 43 1 0 3.092396 -1.056866 3.208856 44 1 0 -3.189177 4.403583 -0.905253 45 1 0 5.064197 -0.543760 2.339113 46 1 0 3.253758 -0.528300 -1.558774 47 1 0 7.242957 -0.014362 1.340702 48 1 0 5.451036 0.005822 -2.574539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429381 0.000000 3 F 8.750134 4.687463 0.000000 4 O 4.497764 4.261841 6.304154 0.000000 5 N 4.899471 3.419515 6.053742 2.984325 0.000000 6 N 2.573565 5.382423 8.719636 3.123590 4.944935 7 N 5.805564 4.562165 6.340284 2.859904 1.361115 8 N 6.986665 4.557358 5.835107 4.799821 2.196682 9 N 9.349198 12.933475 15.822791 9.619202 11.440642 10 C 3.769815 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123788 6.377932 2.386869 3.823048 12 C 3.503008 2.910088 6.372398 2.406350 1.448855 13 C 4.964629 2.371791 4.139919 2.421653 2.835613 14 C 3.988469 4.116152 6.372168 2.818341 5.004320 15 C 1.755700 4.177103 7.841743 2.980806 4.315716 16 C 5.210296 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620340 18 C 2.543062 6.291498 9.970670 4.342698 5.732600 19 C 6.532946 2.340383 2.347519 4.869799 4.340179 20 C 7.367197 4.114617 2.357874 4.143446 4.581884 21 C 5.764500 3.431605 5.731833 4.208827 1.345646 22 C 1.710367 6.014735 10.140987 5.030338 5.800766 23 C 7.480965 3.594937 1.344189 4.997545 4.859017 24 C 3.975581 7.679322 11.131290 5.174386 6.776418 25 C 6.931895 5.058047 6.174835 4.064903 2.089891 26 C 4.687793 8.733950 12.415673 6.486532 7.792110 27 C 4.985242 8.162280 11.110580 5.013117 7.062015 28 C 6.062703 10.024897 13.530483 7.443832 8.885684 29 C 6.297772 9.529345 12.338091 6.195722 8.250422 30 C 6.763713 10.391689 13.503829 7.325972 9.099296 31 C 8.182423 11.784295 14.765690 8.563807 10.369757 32 H 2.792861 2.384892 6.102438 3.303287 4.044395 33 H 3.169868 3.894488 7.417945 2.544595 2.078348 34 H 3.160427 2.315260 6.432881 3.354421 2.058552 35 H 4.442504 4.960861 6.900042 2.520125 5.199034 36 H 4.846363 3.915133 5.432130 3.124315 5.125777 37 H 3.965021 4.651467 7.072125 3.841187 5.918626 38 H 5.097747 4.559303 6.329152 0.973979 2.528317 39 H 6.397149 4.495188 4.500338 2.338649 3.879223 40 H 6.953989 2.578815 2.611448 5.840575 5.016808 41 H 8.319658 5.198074 2.599243 4.766019 5.401244 42 H 5.637975 2.992640 5.760305 4.855214 2.130683 43 H 2.443893 6.818696 11.099035 6.059815 6.589666 44 H 7.884475 6.060911 6.605082 4.668810 3.130904 45 H 4.405024 8.662651 12.625254 6.917841 7.887918 46 H 4.927960 7.580418 10.212318 4.181762 6.528932 47 H 6.755946 10.860361 14.509669 8.450675 9.721898 48 H 7.127423 10.038501 12.483596 6.421103 8.672898 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151117 13.294950 0.000000 10 C 3.259564 2.981926 4.402401 10.471786 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661382 2.431656 3.608399 10.608492 1.545998 13 C 4.680507 3.328912 4.134723 11.886440 1.529507 14 C 2.976530 5.407428 6.876424 10.042919 2.541845 15 C 1.301390 4.945004 6.490369 8.878695 2.539504 16 C 5.548852 4.139131 4.254148 12.994202 2.566536 17 C 5.484106 3.630432 4.466703 12.256816 2.548548 18 C 1.377976 6.117401 7.906083 6.863421 4.428363 19 C 6.873101 5.025343 4.696991 14.280726 3.858750 20 C 6.819287 4.602780 4.891166 13.600066 3.841613 21 C 6.177107 2.211265 1.325379 12.734227 3.512920 22 C 2.318875 6.444841 7.936818 7.764959 4.747963 23 C 7.395707 5.194957 4.979761 14.531231 4.325176 24 C 2.452690 6.938219 8.890380 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343229 4.069024 26 C 3.742659 7.995538 9.862985 4.835584 6.807062 27 C 2.837468 6.983489 9.106368 4.835961 5.722284 28 C 4.879081 8.940578 10.899104 3.515387 7.935322 29 C 4.221964 8.044150 10.216739 3.514515 7.022737 30 C 5.079098 8.969968 11.069658 2.592845 8.037583 31 C 6.469244 10.143347 12.273351 1.169492 9.363378 32 H 3.324360 4.945860 5.916979 10.938205 2.137569 33 H 3.112327 2.718752 4.223326 9.656668 2.161821 34 H 4.066687 3.309073 3.924190 11.201125 2.202358 35 H 2.752089 5.345904 7.080551 9.272812 2.816386 36 H 4.023640 5.499850 6.754234 11.014936 2.759758 37 H 3.183555 6.416973 7.837752 10.016546 3.494627 38 H 3.848432 2.036527 4.123274 9.901555 1.933712 39 H 5.242449 3.559055 4.831384 11.546925 2.716155 40 H 7.614867 5.836248 5.196493 15.126064 4.719998 41 H 7.550349 5.200565 5.515512 13.995621 4.713466 42 H 6.480415 3.238616 2.156087 13.286301 3.897753 43 H 3.361932 7.264603 8.658354 7.724192 5.755661 44 H 7.321739 2.102269 2.148522 12.603883 4.910095 45 H 4.100911 8.245055 9.945228 5.638849 7.038399 46 H 2.461076 6.383275 8.545295 5.654534 5.008264 47 H 5.844816 9.812744 11.704407 3.497500 8.886341 48 H 4.853849 8.324538 10.557084 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047423 0.000000 15 C 1.501462 2.900363 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821074 4.502924 17 C 3.561693 3.647741 1.396625 3.591207 4.895331 18 C 3.667859 4.465207 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841726 5.842335 20 C 4.741378 4.805370 2.441106 4.652810 6.155532 21 C 4.798639 2.532084 3.406115 5.983010 5.410082 22 C 3.907407 4.485215 6.150298 4.791931 2.435332 23 C 5.077822 5.074119 2.795738 5.164311 6.528290 24 C 4.932439 5.641507 7.049991 5.295448 3.580022 25 C 5.598202 3.472840 4.017871 6.504815 6.180399 26 C 6.160021 6.687687 8.310161 6.611717 4.721860 27 C 5.227074 6.045967 7.132038 5.283661 4.131784 28 C 7.355679 7.865605 9.434814 7.672053 5.972256 29 C 6.590778 7.325849 8.410813 6.556582 5.516016 30 C 7.549346 8.154534 9.488185 7.656226 6.312984 31 C 8.920781 9.492497 10.793675 8.952397 7.719250 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186545 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055709 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441528 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692245 3.769157 3.741905 39 H 3.744027 3.893872 2.131677 3.594076 4.909494 40 H 5.173010 5.056530 3.427959 5.629084 6.493679 41 H 5.621570 5.718152 3.426278 5.354441 7.007222 42 H 4.941384 2.866116 3.708875 6.203372 5.552296 43 H 4.942714 5.336985 7.144181 5.843053 3.495843 44 H 6.458164 4.456028 4.813057 7.234662 7.034377 45 H 6.337544 6.752516 8.532559 6.954212 4.842839 46 H 4.582209 5.547841 6.332994 4.472196 3.733398 47 H 8.292695 8.715640 10.397204 8.667906 6.866066 48 H 7.060906 7.837646 8.700740 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656583 6.785492 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125644 2.427383 0.000000 21 C 3.402178 4.127079 6.925047 4.114158 4.741237 22 C 6.649484 7.239783 1.376703 8.010839 8.519401 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779527 1.463877 9.287671 9.147625 25 C 4.567277 4.128200 7.414640 5.156694 4.759678 26 C 9.123958 9.107420 2.503355 10.490196 10.477671 27 C 8.196582 7.623551 2.482291 9.483075 8.981790 28 C 10.336069 10.121235 3.772441 11.691518 11.500130 29 C 9.523927 8.803138 3.759313 10.793063 10.149167 30 C 10.524845 9.993381 4.270597 11.838412 11.359648 31 C 11.873966 11.218392 5.693938 13.172098 12.572915 32 H 2.772145 3.861169 4.307452 4.003851 4.835294 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952222 4.199314 4.727011 4.237123 5.201556 35 H 4.537916 3.777417 4.084501 5.554208 4.932911 36 H 3.347706 2.967051 5.334133 4.131287 3.813443 37 H 4.555256 4.597711 4.284875 5.519657 5.551033 38 H 3.973699 2.853281 4.934938 5.020690 4.165384 39 H 3.352964 1.084760 6.559276 3.870448 2.148366 40 H 2.153575 3.868422 8.680667 1.082753 3.412947 41 H 3.841407 2.165386 8.883589 3.402247 1.083672 42 H 3.308107 4.620540 7.162073 3.951148 5.121072 43 H 7.562647 8.271636 2.221467 8.915857 9.539947 44 H 5.448613 4.657845 8.147895 5.913472 5.173053 45 H 9.206935 9.459353 2.733614 10.582670 10.810432 46 H 7.470135 6.706968 2.674757 8.704421 8.043689 47 H 11.248080 11.131765 4.647516 12.615417 12.512336 48 H 9.895693 8.926843 4.628932 11.105558 10.232329 21 22 23 24 25 21 C 0.000000 22 C 6.830811 0.000000 23 C 4.712827 8.830782 0.000000 24 C 8.028585 2.531803 9.800419 0.000000 25 C 2.088026 7.664166 5.218726 8.242007 0.000000 26 C 8.987561 3.009860 11.079726 1.404598 9.261150 27 C 8.382605 3.777856 9.803301 1.404067 8.287913 28 C 10.113123 4.392557 12.197017 2.426399 10.192307 29 C 9.577639 4.954252 11.044890 2.426747 9.312878 30 C 10.390034 5.209882 12.190091 2.806823 10.223484 31 C 11.663825 6.608801 13.463976 4.230176 11.362838 32 H 4.769411 4.220689 4.865256 5.680620 5.927813 33 H 3.261387 3.777096 6.106423 4.772554 3.893306 34 H 2.650043 4.435324 5.188732 6.037726 4.135321 35 H 6.311302 4.899385 5.688735 4.866805 6.504461 36 H 5.949548 5.809695 4.298546 6.363707 6.447208 37 H 6.865287 4.714208 5.933410 5.295506 7.529832 38 H 3.739933 5.586809 5.063410 5.680979 3.226329 39 H 4.611071 7.203525 3.373339 7.386072 4.187531 40 H 4.581871 8.530307 2.162904 10.014673 5.867549 41 H 5.565230 9.384220 2.144960 9.807359 5.254037 42 H 1.081383 6.873666 4.810209 8.374309 3.149098 43 H 7.545311 1.080707 9.798957 2.938017 8.440660 44 H 3.132591 8.506058 5.763973 8.849601 1.081014 45 H 8.994400 2.702581 11.292853 2.164344 9.474666 46 H 7.864780 4.051359 8.926022 2.148191 7.686677 47 H 10.907947 5.048917 13.172278 3.409713 11.036757 48 H 10.014725 5.899605 11.226377 3.410428 9.560364 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801573 6.138969 8.069403 7.517316 8.391092 33 H 5.747315 5.237173 6.895188 6.474839 7.219716 34 H 6.980735 6.633867 8.245596 7.953591 8.685528 35 H 6.244847 4.596407 7.173157 5.787541 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527731 5.374587 7.590569 6.620293 7.638483 38 H 6.927985 5.496026 7.831782 6.592592 7.692369 39 H 8.742087 7.057047 9.650013 8.146829 9.392444 40 H 11.161126 10.312302 12.409132 11.648439 12.641551 41 H 11.164476 9.507727 12.112958 10.597567 11.862530 42 H 9.276593 8.868001 10.477284 10.116444 10.869429 43 H 2.893352 4.318026 4.226318 5.310338 5.280351 44 H 9.867908 8.764580 10.700652 9.687766 10.624678 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873550 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546101 3.311393 0.000000 34 H 10.061594 2.564567 1.776585 0.000000 35 H 8.218778 3.060420 4.287667 4.715515 0.000000 36 H 9.943784 2.496119 4.740910 4.513019 1.773173 37 H 8.929326 2.486957 4.912023 4.842226 1.770630 38 H 8.879528 4.030813 2.561974 3.493697 3.465354 39 H 10.550912 4.311969 4.500811 4.652671 3.455722 40 H 14.000648 4.536971 6.138538 4.707768 6.437372 41 H 13.013008 5.810919 6.567351 6.204281 5.485093 42 H 12.187177 4.674190 3.655985 2.544574 6.692950 43 H 6.607743 5.156987 4.584954 5.190197 5.964521 44 H 11.681456 6.870160 4.781393 5.187326 7.118441 45 H 4.579974 6.829734 5.822016 6.887408 6.744418 46 H 4.593712 5.575038 4.867197 6.222741 3.671465 47 H 2.674480 8.946549 7.720763 9.032053 8.214302 48 H 2.673212 8.048995 7.046305 8.555535 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119403 4.649208 2.380426 0.000000 40 H 4.944732 6.183248 5.997473 4.953119 0.000000 41 H 4.480632 6.246563 4.717189 2.499203 4.300363 42 H 6.157280 6.977071 4.550375 5.269084 4.181323 43 H 6.856002 5.696092 6.559567 8.254975 9.369701 44 H 7.140080 8.291956 3.748234 4.555859 6.653068 45 H 8.034755 6.818908 7.355795 9.205031 11.167768 46 H 5.409737 4.671948 4.715052 6.089802 9.581729 47 H 9.745106 8.545838 8.813008 10.686378 13.296538 48 H 7.740611 6.970141 6.780674 8.170958 12.014755 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423567 7.522696 0.000000 44 H 5.465060 4.165554 9.284426 0.000000 45 H 11.571650 9.171317 2.215340 10.154817 0.000000 46 H 8.520462 8.398814 4.799554 8.140145 4.297844 47 H 13.147922 11.231776 4.669472 11.549544 2.454400 48 H 10.575694 10.629446 6.335625 9.837687 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926613347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 4.86D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1349 250. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000198 -0.000004230 -0.000002141 2 9 -0.000000176 -0.000003003 -0.000002080 3 9 0.000000240 0.000001956 -0.000002431 4 8 0.000000133 0.000001916 0.000000713 5 7 -0.000000397 -0.000001619 0.000002985 6 7 -0.000000158 -0.000000343 -0.000001280 7 7 -0.000000063 0.000000169 0.000004409 8 7 -0.000000449 -0.000001760 0.000005035 9 7 0.000000067 0.000003271 0.000002467 10 6 -0.000000026 0.000000019 -0.000000252 11 6 0.000000076 -0.000000468 -0.000002290 12 6 -0.000000258 -0.000001899 0.000001258 13 6 0.000000029 0.000000559 -0.000000825 14 6 0.000000279 0.000001462 -0.000003785 15 6 -0.000000119 -0.000001265 -0.000001847 16 6 0.000000024 -0.000000964 -0.000001745 17 6 0.000000307 0.000002613 -0.000000524 18 6 -0.000000091 -0.000001562 -0.000000767 19 6 0.000000054 -0.000000557 -0.000002264 20 6 0.000000310 0.000003114 -0.000001117 21 6 -0.000000212 -0.000002530 0.000003575 22 6 -0.000000341 -0.000003595 -0.000001087 23 6 0.000000227 0.000001498 -0.000001858 24 6 -0.000000028 -0.000000515 -0.000000188 25 6 -0.000000171 0.000000071 0.000005540 26 6 -0.000000071 -0.000001709 0.000000297 27 6 0.000000150 0.000001735 0.000000028 28 6 -0.000000099 -0.000000763 0.000000955 29 6 0.000000171 0.000002712 0.000000739 30 6 -0.000000035 0.000001442 0.000001259 31 6 0.000000489 0.000002575 0.000001697 32 1 -0.000000013 -0.000001741 -0.000003213 33 1 -0.000000293 -0.000001955 0.000001958 34 1 -0.000000325 -0.000003356 0.000000476 35 1 0.000000366 0.000002733 -0.000002991 36 1 0.000000378 0.000002094 -0.000004197 37 1 0.000000308 0.000001056 -0.000005298 38 1 0.000000118 0.000001921 0.000002143 39 1 0.000000339 0.000003832 0.000000057 40 1 -0.000000046 -0.000001810 -0.000002894 41 1 0.000000451 0.000004722 -0.000000885 42 1 -0.000000472 -0.000004018 0.000002620 43 1 -0.000000395 -0.000004963 -0.000001052 44 1 -0.000000166 0.000001215 0.000006759 45 1 -0.000000320 -0.000003460 0.000000071 46 1 0.000000233 0.000002670 -0.000000203 47 1 -0.000000201 -0.000001717 0.000001203 48 1 0.000000375 0.000004444 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000037 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= 4.96D-11 DEPred=-1.37D-12 R=-3.61D+01 Trust test=-3.61D+01 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00316 0.00492 0.00538 Eigenvalues --- 0.00726 0.00996 0.01321 0.01404 0.01542 Eigenvalues --- 0.01626 0.01803 0.01907 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02128 0.02155 0.02171 Eigenvalues --- 0.02173 0.02192 0.02207 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02265 0.02274 0.02353 Eigenvalues --- 0.02427 0.02463 0.02609 0.02818 0.03892 Eigenvalues --- 0.04229 0.04953 0.05139 0.05325 0.05597 Eigenvalues --- 0.05629 0.05670 0.05953 0.06450 0.06863 Eigenvalues --- 0.07714 0.07898 0.08349 0.09259 0.12739 Eigenvalues --- 0.14492 0.15323 0.15807 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16020 0.16054 0.16133 0.16391 0.17354 Eigenvalues --- 0.17709 0.19077 0.19406 0.20917 0.21992 Eigenvalues --- 0.22483 0.22812 0.23158 0.23517 0.23871 Eigenvalues --- 0.24040 0.24463 0.24592 0.24895 0.24983 Eigenvalues --- 0.25069 0.25392 0.25890 0.26229 0.27137 Eigenvalues --- 0.27345 0.28339 0.29343 0.30113 0.30892 Eigenvalues --- 0.32259 0.32967 0.33728 0.34106 0.34323 Eigenvalues --- 0.34478 0.34553 0.34584 0.34878 0.35241 Eigenvalues --- 0.35322 0.35376 0.35396 0.35539 0.35606 Eigenvalues --- 0.35639 0.35728 0.35898 0.35985 0.36502 Eigenvalues --- 0.36802 0.41324 0.41591 0.42040 0.42298 Eigenvalues --- 0.42704 0.43387 0.45071 0.45304 0.46031 Eigenvalues --- 0.46252 0.46699 0.47011 0.47356 0.47415 Eigenvalues --- 0.47939 0.48389 0.49102 0.50044 0.51038 Eigenvalues --- 0.52209 0.53052 0.54717 0.55160 0.59044 Eigenvalues --- 0.63000 0.64617 1.22044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.32599684D-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= 1.42780967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26728 -0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 0.00000 0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89961 0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A44 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 -0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 -0.00000 0.00000 -0.00000 -0.00000 2.08206 A47 2.19992 0.00000 0.00000 0.00000 0.00000 2.19992 A48 2.04540 0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09487 0.00000 0.00000 -0.00000 -0.00000 2.09487 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10408 0.00000 0.00000 0.00000 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D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.362341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455938 2.590362 2 9 0 -3.561574 -1.046953 1.719174 3 9 0 -6.947934 -0.992629 -1.521493 4 8 0 -0.807802 0.398216 -1.194846 5 7 0 -2.256836 1.996804 0.866951 6 7 0 1.600806 -1.023287 0.196113 7 7 0 -2.030687 2.790711 -0.215271 8 7 0 -3.938346 3.410137 0.846304 9 7 0 8.794329 0.587303 -1.735616 10 6 0 -1.523859 -0.145792 -0.105925 11 6 0 -0.842225 -1.500987 0.250488 12 6 0 -1.428111 0.829449 1.089836 13 6 0 -2.985931 -0.386777 -0.484957 14 6 0 -0.760059 -2.410773 -0.970475 15 6 0 0.517372 -1.309113 0.857996 16 6 0 -3.939320 -0.824078 0.434981 17 6 0 -3.439385 -0.163217 -1.786864 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121646 20 6 0 -4.766076 -0.362094 -2.155128 21 6 0 -3.400025 2.371757 1.469687 22 6 0 2.418202 -1.093293 2.365017 23 6 0 -5.660568 -0.795971 -1.188541 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618069 -0.172458 26 6 0 5.138325 -0.426438 1.262524 27 6 0 4.131985 -0.414891 -0.932697 28 6 0 6.369665 -0.127670 0.707285 29 6 0 5.358970 -0.116126 -1.500426 30 6 0 6.491020 0.029981 -0.683471 31 6 0 7.755531 0.336213 -1.260680 32 1 0 -1.480881 -1.969966 1.007513 33 1 0 -0.388192 1.150041 1.199658 34 1 0 -1.755131 0.369008 2.022895 35 1 0 -0.120133 -1.965621 -1.733749 36 1 0 -1.752179 -2.572917 -1.399447 37 1 0 -0.343157 -3.381809 -0.694615 38 1 0 -1.067721 1.334347 -1.263669 39 1 0 -2.718097 0.171423 -2.524742 40 1 0 -5.976001 -1.370113 0.872774 41 1 0 -5.106199 -0.186372 -3.168924 42 1 0 -3.783645 1.870497 2.347732 43 1 0 3.092394 -1.056866 3.208857 44 1 0 -3.189180 4.403580 -0.905258 45 1 0 5.064197 -0.543763 2.339115 46 1 0 3.253759 -0.528298 -1.558774 47 1 0 7.242957 -0.014365 1.340705 48 1 0 5.451037 0.005825 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429376 0.000000 3 F 8.750132 4.687463 0.000000 4 O 4.497766 4.261841 6.304155 0.000000 5 N 4.899473 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382420 8.719637 3.123593 4.944934 7 N 5.805566 4.562166 6.340283 2.859903 1.361115 8 N 6.986666 4.557358 5.835104 4.799820 2.196682 9 N 9.349198 12.933472 15.822796 9.619205 11.440642 10 C 3.769816 2.880167 5.669352 1.412243 2.464642 11 C 2.837344 3.123786 6.377932 2.386870 3.823047 12 C 3.503009 2.910088 6.372397 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116151 6.372170 2.818340 5.004320 15 C 1.755700 4.177099 7.841742 2.980808 4.315715 16 C 5.210293 1.357025 3.592764 3.735873 3.312813 17 C 6.203444 3.617765 3.615005 2.755163 3.620338 18 C 2.543062 6.291494 9.970670 4.342700 5.732600 19 C 6.532943 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143447 4.581883 21 C 5.764501 3.431607 5.731833 4.208827 1.345646 22 C 1.710367 6.014730 10.140986 5.030340 5.800765 23 C 7.480963 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679319 11.131292 5.174389 6.776418 25 C 6.931897 5.058047 6.174833 4.064901 2.089891 26 C 4.687793 8.733946 12.415675 6.486536 7.792110 27 C 4.985242 8.162277 11.110584 5.013119 7.062014 28 C 6.062704 10.024894 13.530485 7.443835 8.885685 29 C 6.297772 9.529342 12.338095 6.195724 8.250421 30 C 6.763713 10.391686 13.503833 7.325975 9.099296 31 C 8.182423 11.784292 14.765694 8.563810 10.369757 32 H 2.792861 2.384889 6.102436 3.303288 4.044395 33 H 3.169871 3.894487 7.417945 2.544594 2.078348 34 H 3.160427 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960861 6.900046 2.520125 5.199033 36 H 4.846362 3.915134 5.432133 3.124315 5.125777 37 H 3.965020 4.651465 7.072127 3.841187 5.918626 38 H 5.097750 4.559303 6.329154 0.973979 2.528317 39 H 6.397151 4.495188 4.500338 2.338651 3.879221 40 H 6.953984 2.578815 2.611448 5.840576 5.016807 41 H 8.319658 5.198074 2.599244 4.766020 5.401242 42 H 5.637975 2.992644 5.760305 4.855214 2.130683 43 H 2.443894 6.818691 11.099033 6.059818 6.589665 44 H 7.884477 6.060911 6.605078 4.668808 3.130904 45 H 4.405024 8.662647 12.625255 6.917844 7.887919 46 H 4.927960 7.580415 10.212322 4.181763 6.528930 47 H 6.755946 10.860357 14.509671 8.450678 9.721898 48 H 7.127423 10.038498 12.483601 6.421105 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151118 13.294951 0.000000 10 C 3.259564 2.981925 4.402399 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608399 10.608492 1.545997 13 C 4.680508 3.328911 4.134720 11.886442 1.529507 14 C 2.976530 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945003 6.490368 8.878695 2.539505 16 C 5.548851 4.139131 4.254147 12.994203 2.566535 17 C 5.484108 3.630430 4.466699 12.256821 2.548548 18 C 1.377976 6.117402 7.906083 6.863422 4.428364 19 C 6.873100 5.025342 4.696990 14.280728 3.858750 20 C 6.819289 4.602779 4.891161 13.600071 3.841613 21 C 6.177106 2.211265 1.325379 12.734227 3.512920 22 C 2.318875 6.444842 7.936817 7.764959 4.747964 23 C 7.395708 5.194956 4.979758 14.531235 4.325176 24 C 2.452690 6.938220 8.890380 5.399667 5.567482 25 C 6.593960 1.327923 1.355644 12.343231 4.069023 26 C 3.742660 7.995540 9.862987 4.835584 6.807064 27 C 2.837468 6.983489 9.106368 4.835961 5.722285 28 C 4.879081 8.940580 10.899105 3.515387 7.935323 29 C 4.221964 8.044150 10.216739 3.514515 7.022738 30 C 5.079098 8.969969 11.069659 2.592845 8.037583 31 C 6.469244 10.143348 12.273351 1.169492 9.363379 32 H 3.324360 4.945860 5.916978 10.938205 2.137570 33 H 3.112326 2.718751 4.223326 9.656666 2.161821 34 H 4.066685 3.309073 3.924190 11.201123 2.202358 35 H 2.752089 5.345903 7.080551 9.272813 2.816386 36 H 4.023640 5.499849 6.754233 11.014937 2.759758 37 H 3.183554 6.416972 7.837751 10.016546 3.494627 38 H 3.848434 2.036526 4.123273 9.901558 1.933712 39 H 5.242453 3.559052 4.831379 11.546931 2.716156 40 H 7.614865 5.836248 5.196492 15.126064 4.719998 41 H 7.550352 5.200563 5.515507 13.995628 4.713466 42 H 6.480414 3.238616 2.156087 13.286299 3.897754 43 H 3.361932 7.264603 8.658353 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603886 4.910093 45 H 4.100911 8.245058 9.945230 5.638849 7.038401 46 H 2.461076 6.383274 8.545293 5.654534 5.008264 47 H 5.844816 9.812746 11.704409 3.497500 8.886342 48 H 4.853849 8.324537 10.557083 3.495641 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077199 1.395159 3.821074 4.502922 17 C 3.561694 3.647740 1.396625 3.591209 4.895333 18 C 3.667859 4.465207 5.896818 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841727 5.842333 20 C 4.741378 4.805369 2.441106 4.652813 6.155533 21 C 4.798639 2.532084 3.406115 5.983010 5.410081 22 C 3.907408 4.485214 6.150298 4.791931 2.435333 23 C 5.077822 5.074118 2.795738 5.164313 6.528290 24 C 4.932439 5.641507 7.049992 5.295448 3.580022 25 C 5.598200 3.472840 4.017869 6.504814 6.180399 26 C 6.160021 6.687687 8.310162 6.611717 4.721861 27 C 5.227074 6.045965 7.132040 5.283661 4.131785 28 C 7.355680 7.865604 9.434815 7.672053 5.972257 29 C 6.590779 7.325847 8.410814 6.556582 5.516017 30 C 7.549347 8.154533 9.488187 7.656226 6.312984 31 C 8.920782 9.492497 10.793677 8.952398 7.719251 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055707 35 H 2.162059 4.182804 3.502146 1.090987 2.748555 36 H 2.167795 4.228196 2.671636 1.092982 3.441527 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769157 3.741906 39 H 3.744028 3.893872 2.131677 3.594078 4.909497 40 H 5.173009 5.056529 3.427959 5.629085 6.493676 41 H 5.621571 5.718152 3.426278 5.354444 7.007223 42 H 4.941384 2.866116 3.708876 6.203373 5.552294 43 H 4.942714 5.336984 7.144180 5.843054 3.495843 44 H 6.458162 4.456027 4.813054 7.234660 7.034376 45 H 6.337544 6.752516 8.532560 6.954212 4.842839 46 H 4.582209 5.547839 6.332996 4.472196 3.733398 47 H 8.292695 8.715640 10.397205 8.667906 6.866067 48 H 7.060907 7.837644 8.700742 6.854975 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785495 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402179 4.127078 6.925045 4.114159 4.741236 22 C 6.649481 7.239784 1.376703 8.010836 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779531 1.463878 9.287671 9.147628 25 C 4.567276 4.128196 7.414641 5.156693 4.759674 26 C 9.123957 9.107423 2.503355 10.490196 10.477674 27 C 8.196581 7.623555 2.482292 9.483076 8.981794 28 C 10.336068 10.121239 3.772442 11.691518 11.500134 29 C 9.523927 8.803142 3.759314 10.793064 10.149172 30 C 10.524845 9.993385 4.270598 11.838412 11.359653 31 C 11.873967 11.218397 5.693939 13.172099 12.572920 32 H 2.772143 3.861168 4.307451 4.003849 4.835293 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952221 4.199314 4.727008 4.237122 5.201555 35 H 4.537918 3.777421 4.084501 5.554210 4.932915 36 H 3.347708 2.967053 5.334133 4.131289 3.813446 37 H 4.555256 4.597713 4.284874 5.519658 5.551035 38 H 3.973700 2.853282 4.934940 5.020691 4.165386 39 H 3.352964 1.084760 6.559280 3.870448 2.148366 40 H 2.153575 3.868422 8.680665 1.082753 3.412947 41 H 3.841407 2.165386 8.883592 3.402247 1.083672 42 H 3.308109 4.620540 7.162070 3.951149 5.121072 43 H 7.562644 8.271637 2.221467 8.915854 9.539948 44 H 5.448611 4.657840 8.147897 5.913470 5.173048 45 H 9.206933 9.459356 2.733614 10.582669 10.810434 46 H 7.470135 6.706972 2.674757 8.704422 8.043694 47 H 11.248080 11.131768 4.647516 12.615417 12.512340 48 H 9.895693 8.926848 4.628933 11.105560 10.232335 21 22 23 24 25 21 C 0.000000 22 C 6.830809 0.000000 23 C 4.712826 8.830781 0.000000 24 C 8.028584 2.531804 9.800420 0.000000 25 C 2.088026 7.664166 5.218723 8.242008 0.000000 26 C 8.987560 3.009860 11.079727 1.404598 9.261152 27 C 8.382604 3.777857 9.803304 1.404067 8.287913 28 C 10.113122 4.392558 12.197019 2.426399 10.192310 29 C 9.577637 4.954253 11.044894 2.426748 9.312879 30 C 10.390033 5.209883 12.190094 2.806823 10.223485 31 C 11.663824 6.608801 13.463980 4.230176 11.362840 32 H 4.769411 4.220689 4.865254 5.680620 5.927812 33 H 3.261387 3.777097 6.106422 4.772553 3.893306 34 H 2.650042 4.435321 5.188731 6.037724 4.135320 35 H 6.311303 4.899386 5.688739 4.866805 6.504460 36 H 5.949549 5.809695 4.298549 6.363707 6.447207 37 H 6.865287 4.714208 5.933412 5.295505 7.529831 38 H 3.739933 5.586811 5.063411 5.680981 3.226327 39 H 4.611069 7.203528 3.373340 7.386077 4.187527 40 H 4.581872 8.530302 2.162904 10.014671 5.867548 41 H 5.565229 9.384221 2.144960 9.807363 5.254033 42 H 1.081383 6.873663 4.810209 8.374307 3.149098 43 H 7.545309 1.080707 9.798955 2.938017 8.440660 44 H 3.132591 8.506059 5.763969 8.849603 1.081014 45 H 8.994400 2.702581 11.292853 2.164344 9.474670 46 H 7.864778 4.051359 8.926026 2.148192 7.686676 47 H 10.907946 5.048917 13.172279 3.409713 11.036760 48 H 10.014724 5.899606 11.226381 3.410428 9.560363 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747316 5.237171 6.895187 6.474836 7.219715 34 H 6.980733 6.633864 8.245594 7.953589 8.685526 35 H 6.244847 4.596407 7.173157 5.787542 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527730 5.374588 7.590568 6.620293 7.638483 38 H 6.927988 5.496028 7.831785 6.592593 7.692371 39 H 8.742093 7.057053 9.650019 8.146835 9.392450 40 H 11.161123 10.312302 12.409130 11.648439 12.641550 41 H 11.164481 9.507732 12.112963 10.597574 11.862537 42 H 9.276590 8.867999 10.477281 10.116441 10.869426 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867912 8.764581 10.700655 9.687767 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546099 3.311394 0.000000 34 H 10.061592 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287666 4.715515 0.000000 36 H 9.943784 2.496119 4.740909 4.513020 1.773172 37 H 8.929326 2.486957 4.912022 4.842226 1.770630 38 H 8.879530 4.030813 2.561973 3.493696 3.465355 39 H 10.550919 4.311969 4.500811 4.652671 3.455726 40 H 14.000648 4.536968 6.138537 4.707766 6.437374 41 H 13.013016 5.810918 6.567350 6.204280 5.485098 42 H 12.187175 4.674191 3.655985 2.544574 6.692951 43 H 6.607744 5.156987 4.584954 5.190195 5.964522 44 H 11.681460 6.870158 4.781393 5.187326 7.118439 45 H 4.579974 6.829734 5.822018 6.887407 6.744418 46 H 4.593712 5.575038 4.867194 6.222739 3.671465 47 H 2.674480 8.946549 7.720763 9.032051 8.214302 48 H 2.673213 8.048995 7.046302 8.555532 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119405 4.649211 2.380427 0.000000 40 H 4.944734 6.183248 5.997474 4.953119 0.000000 41 H 4.480635 6.246566 4.717190 2.499204 4.300363 42 H 6.157283 6.977073 4.550375 5.269084 4.181325 43 H 6.856003 5.696092 6.559569 8.254978 9.369696 44 H 7.140078 8.291954 3.748232 4.555854 6.653067 45 H 8.034755 6.818907 7.355798 9.205036 11.167765 46 H 5.409738 4.671948 4.715052 6.089808 9.581729 47 H 9.745106 8.545838 8.813011 10.686384 13.296536 48 H 7.740612 6.970141 6.780675 8.170964 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522692 0.000000 44 H 5.465054 4.165554 9.284427 0.000000 45 H 11.571654 9.171315 2.215340 10.154821 0.000000 46 H 8.520468 8.398812 4.799555 8.140145 4.297844 47 H 13.147927 11.231774 4.669472 11.549548 2.454400 48 H 10.575702 10.629444 6.335626 9.837687 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926832229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 811 242. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 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 -0.000000327 -0.000003995 -0.000002026 2 9 -0.000000217 -0.000003012 -0.000002002 3 9 0.000000279 0.000001964 -0.000002427 4 8 0.000000136 0.000001754 0.000000682 5 7 -0.000000205 -0.000001503 0.000003180 6 7 0.000000001 -0.000000174 -0.000001262 7 7 -0.000000238 0.000000129 0.000004365 8 7 -0.000000269 -0.000001540 0.000005126 9 7 0.000000215 0.000003326 0.000002400 10 6 0.000000013 0.000000050 -0.000000256 11 6 0.000000079 -0.000000502 -0.000002356 12 6 -0.000000197 -0.000001831 0.000001334 13 6 0.000000102 0.000000532 -0.000000918 14 6 0.000000285 0.000001492 -0.000003795 15 6 -0.000000004 -0.000001502 -0.000001835 16 6 -0.000000035 -0.000000990 -0.000001710 17 6 0.000000281 0.000002609 -0.000000566 18 6 -0.000000104 -0.000001461 -0.000000831 19 6 0.000000041 -0.000000562 -0.000002249 20 6 0.000000322 0.000003121 -0.000001107 21 6 -0.000000422 -0.000002725 0.000003337 22 6 -0.000000303 -0.000003786 -0.000001227 23 6 0.000000219 0.000001507 -0.000001901 24 6 -0.000000046 -0.000000489 -0.000000184 25 6 -0.000000281 0.000000093 0.000005478 26 6 -0.000000108 -0.000001721 0.000000259 27 6 0.000000178 0.000001735 0.000000074 28 6 -0.000000088 -0.000000741 0.000000776 29 6 0.000000320 0.000002727 0.000000843 30 6 0.000000111 0.000001494 0.000001166 31 6 -0.000000007 0.000002420 0.000001922 32 1 -0.000000025 -0.000001733 -0.000003201 33 1 -0.000000245 -0.000002000 0.000001973 34 1 -0.000000322 -0.000003386 0.000000518 35 1 0.000000367 0.000002737 -0.000002984 36 1 0.000000346 0.000002100 -0.000004202 37 1 0.000000305 0.000001060 -0.000005287 38 1 0.000000073 0.000001926 0.000002174 39 1 0.000000357 0.000003848 0.000000049 40 1 -0.000000049 -0.000001812 -0.000002888 41 1 0.000000466 0.000004719 -0.000000861 42 1 -0.000000470 -0.000004038 0.000002620 43 1 -0.000000403 -0.000004988 -0.000001068 44 1 -0.000000158 0.000001223 0.000006776 45 1 -0.000000330 -0.000003460 0.000000058 46 1 0.000000238 0.000002671 -0.000000186 47 1 -0.000000230 -0.000001721 0.000001212 48 1 0.000000351 0.000004437 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000027 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 19 36 DE= -6.78D-11 DEPred=-1.36D-12 R= 4.97D+01 Trust test= 4.97D+01 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00233 0.00314 0.00492 0.00536 Eigenvalues --- 0.00727 0.00997 0.01321 0.01403 0.01544 Eigenvalues --- 0.01623 0.01803 0.01908 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02129 0.02155 0.02171 Eigenvalues --- 0.02173 0.02192 0.02207 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02265 0.02274 0.02353 Eigenvalues --- 0.02425 0.02463 0.02629 0.02819 0.03889 Eigenvalues --- 0.04245 0.04953 0.05144 0.05329 0.05601 Eigenvalues --- 0.05629 0.05670 0.05955 0.06463 0.06857 Eigenvalues --- 0.07716 0.07895 0.08350 0.09253 0.12736 Eigenvalues --- 0.14500 0.15312 0.15800 0.15986 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16019 0.16055 0.16132 0.16392 0.17362 Eigenvalues --- 0.17740 0.19079 0.19418 0.20930 0.21992 Eigenvalues --- 0.22483 0.22817 0.23159 0.23521 0.23856 Eigenvalues --- 0.24036 0.24478 0.24594 0.24898 0.24982 Eigenvalues --- 0.25062 0.25397 0.25894 0.26227 0.27138 Eigenvalues --- 0.27352 0.28346 0.29311 0.30112 0.30914 Eigenvalues --- 0.32248 0.32974 0.33715 0.34103 0.34321 Eigenvalues --- 0.34482 0.34556 0.34586 0.34879 0.35236 Eigenvalues --- 0.35327 0.35376 0.35396 0.35538 0.35607 Eigenvalues --- 0.35637 0.35723 0.35901 0.35988 0.36510 Eigenvalues --- 0.36814 0.41336 0.41600 0.41954 0.42301 Eigenvalues --- 0.42708 0.43395 0.45078 0.45311 0.46022 Eigenvalues --- 0.46186 0.46700 0.47017 0.47365 0.47420 Eigenvalues --- 0.47945 0.48390 0.49103 0.50026 0.51033 Eigenvalues --- 0.52204 0.53055 0.54726 0.55162 0.59023 Eigenvalues --- 0.63030 0.64636 1.22068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.09516674D-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= 1.42722169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57214 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.366890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455934 2.590364 2 9 0 -3.561579 -1.046952 1.719173 3 9 0 -6.947930 -0.992629 -1.521503 4 8 0 -0.807800 0.398216 -1.194842 5 7 0 -2.256837 1.996804 0.866954 6 7 0 1.600806 -1.023287 0.196115 7 7 0 -2.030687 2.790711 -0.215267 8 7 0 -3.938346 3.410139 0.846306 9 7 0 8.794327 0.587302 -1.735621 10 6 0 -1.523859 -0.145792 -0.105922 11 6 0 -0.842226 -1.500987 0.250492 12 6 0 -1.428113 0.829448 1.089840 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760060 -2.410774 -0.970471 15 6 0 0.517372 -1.309112 0.857998 16 6 0 -3.939321 -0.824078 0.434979 17 6 0 -3.439380 -0.163218 -1.786865 18 6 0 2.690226 -0.895024 1.030100 19 6 0 -5.271881 -1.034889 0.121640 20 6 0 -4.766071 -0.362095 -2.155132 21 6 0 -3.400028 2.371756 1.469688 22 6 0 2.418203 -1.093292 2.365018 23 6 0 -5.660565 -0.795971 -1.188547 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068484 3.618071 -0.172455 26 6 0 5.138326 -0.426437 1.262522 27 6 0 4.131984 -0.414891 -0.932698 28 6 0 6.369665 -0.127669 0.707281 29 6 0 5.358968 -0.116127 -1.500428 30 6 0 6.491019 0.029981 -0.683475 31 6 0 7.755529 0.336212 -1.260685 32 1 0 -1.480881 -1.969965 1.007518 33 1 0 -0.388195 1.150041 1.199663 34 1 0 -1.755134 0.369007 2.022898 35 1 0 -0.120134 -1.965622 -1.733745 36 1 0 -1.752180 -2.572917 -1.399443 37 1 0 -0.343158 -3.381810 -0.694610 38 1 0 -1.067720 1.334346 -1.263666 39 1 0 -2.718091 0.171422 -2.524741 40 1 0 -5.976004 -1.370112 0.872767 41 1 0 -5.106191 -0.186374 -3.168930 42 1 0 -3.783649 1.870495 2.347731 43 1 0 3.092397 -1.056865 3.208857 44 1 0 -3.189177 4.403583 -0.905253 45 1 0 5.064199 -0.543762 2.339113 46 1 0 3.253757 -0.528299 -1.558774 47 1 0 7.242958 -0.014364 1.340701 48 1 0 5.451034 0.005824 -2.574539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429382 0.000000 3 F 8.750135 4.687463 0.000000 4 O 4.497763 4.261841 6.304154 0.000000 5 N 4.899471 3.419514 6.053742 2.984325 0.000000 6 N 2.573565 5.382423 8.719635 3.123590 4.944935 7 N 5.805564 4.562165 6.340283 2.859904 1.361115 8 N 6.986666 4.557357 5.835108 4.799821 2.196682 9 N 9.349198 12.933475 15.822790 9.619201 11.440643 10 C 3.769815 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123788 6.377932 2.386869 3.823048 12 C 3.503008 2.910088 6.372398 2.406350 1.448855 13 C 4.964630 2.371790 4.139919 2.421652 2.835613 14 C 3.988469 4.116151 6.372167 2.818341 5.004320 15 C 1.755700 4.177103 7.841743 2.980806 4.315716 16 C 5.210297 1.357025 3.592764 3.735872 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620340 18 C 2.543062 6.291499 9.970670 4.342697 5.732601 19 C 6.532947 2.340383 2.347519 4.869798 4.340178 20 C 7.367198 4.114617 2.357874 4.143446 4.581884 21 C 5.764501 3.431604 5.731834 4.208827 1.345646 22 C 1.710367 6.014736 10.140988 5.030337 5.800767 23 C 7.480966 3.594937 1.344189 4.997545 4.859017 24 C 3.975581 7.679323 11.131290 5.174385 6.776419 25 C 6.931895 5.058047 6.174835 4.064903 2.089891 26 C 4.687793 8.733951 12.415674 6.486532 7.792112 27 C 4.985243 8.162281 11.110579 5.013116 7.062015 28 C 6.062704 10.024899 13.530483 7.443831 8.885686 29 C 6.297772 9.529345 12.338089 6.195721 8.250422 30 C 6.763713 10.391690 13.503828 7.325971 9.099297 31 C 8.182423 11.784296 14.765689 8.563807 10.369759 32 H 2.792861 2.384892 6.102439 3.303287 4.044395 33 H 3.169868 3.894488 7.417945 2.544595 2.078348 34 H 3.160428 2.315260 6.432881 3.354421 2.058552 35 H 4.442504 4.960861 6.900041 2.520125 5.199034 36 H 4.846363 3.915132 5.432129 3.124316 5.125777 37 H 3.965022 4.651466 7.072125 3.841187 5.918626 38 H 5.097747 4.559302 6.329152 0.973979 2.528318 39 H 6.397148 4.495188 4.500338 2.338649 3.879223 40 H 6.953990 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401244 42 H 5.637976 2.992640 5.760306 4.855214 2.130683 43 H 2.443894 6.818698 11.099036 6.059815 6.589667 44 H 7.884475 6.060910 6.605081 4.668810 3.130904 45 H 4.405024 8.662653 12.625255 6.917841 7.887921 46 H 4.927960 7.580418 10.212316 4.181760 6.528931 47 H 6.755946 10.860363 14.509670 8.450674 9.721900 48 H 7.127423 10.038501 12.483594 6.421101 8.672898 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620521 11.151117 13.294951 0.000000 10 C 3.259563 2.981926 4.402401 10.471786 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661383 2.431656 3.608399 10.608494 1.545998 13 C 4.680507 3.328912 4.134723 11.886439 1.529507 14 C 2.976530 5.407428 6.876424 10.042918 2.541845 15 C 1.301390 4.945004 6.490370 8.878695 2.539504 16 C 5.548851 4.139131 4.254149 12.994202 2.566535 17 C 5.484105 3.630432 4.466703 12.256814 2.548547 18 C 1.377976 6.117402 7.906084 6.863422 4.428364 19 C 6.873100 5.025342 4.696992 14.280726 3.858750 20 C 6.819286 4.602780 4.891166 13.600064 3.841613 21 C 6.177107 2.211265 1.325379 12.734229 3.512920 22 C 2.318875 6.444842 7.936819 7.764959 4.747964 23 C 7.395706 5.194957 4.979762 14.531229 4.325176 24 C 2.452690 6.938219 8.890381 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343230 4.069024 26 C 3.742660 7.995540 9.862988 4.835584 6.807063 27 C 2.837468 6.983488 9.106368 4.835961 5.722284 28 C 4.879081 8.940579 10.899106 3.515387 7.935323 29 C 4.221964 8.044150 10.216740 3.514515 7.022737 30 C 5.079098 8.969968 11.069660 2.592845 8.037583 31 C 6.469244 10.143348 12.273352 1.169492 9.363378 32 H 3.324360 4.945860 5.916979 10.938205 2.137570 33 H 3.112328 2.718752 4.223326 9.656669 2.161821 34 H 4.066688 3.309073 3.924190 11.201126 2.202358 35 H 2.752088 5.345904 7.080552 9.272811 2.816386 36 H 4.023639 5.499850 6.754234 11.014936 2.759758 37 H 3.183554 6.416973 7.837752 10.016545 3.494627 38 H 3.848431 2.036528 4.123275 9.901554 1.933712 39 H 5.242447 3.559055 4.831384 11.546922 2.716155 40 H 7.614866 5.836248 5.196493 15.126064 4.719998 41 H 7.550348 5.200565 5.515513 13.995618 4.713466 42 H 6.480415 3.238616 2.156087 13.286302 3.897753 43 H 3.361932 7.264604 8.658356 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603883 4.910095 45 H 4.100911 8.245058 9.945231 5.638849 7.038400 46 H 2.461076 6.383274 8.545294 5.654534 5.008263 47 H 5.844816 9.812746 11.704410 3.497500 8.886342 48 H 4.853849 8.324537 10.557084 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501461 2.900363 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821073 4.502924 17 C 3.561693 3.647741 1.396625 3.591206 4.895331 18 C 3.667859 4.465208 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841725 5.842335 20 C 4.741378 4.805370 2.441106 4.652810 6.155532 21 C 4.798639 2.532084 3.406116 5.983010 5.410082 22 C 3.907407 4.485216 6.150299 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164310 6.528290 24 C 4.932439 5.641509 7.049991 5.295448 3.580022 25 C 5.598202 3.472840 4.017871 6.504815 6.180399 26 C 6.160021 6.687689 8.310161 6.611717 4.721861 27 C 5.227074 6.045967 7.132037 5.283660 4.131784 28 C 7.355679 7.865606 9.434814 7.672052 5.972257 29 C 6.590778 7.325849 8.410812 6.556581 5.516017 30 C 7.549346 8.154535 9.488185 7.656226 6.312984 31 C 8.920781 9.492499 10.793674 8.952397 7.719250 32 H 1.095860 2.801121 2.645588 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055709 35 H 2.162059 4.182805 3.502143 1.090987 2.748555 36 H 2.167795 4.228196 2.671634 1.092982 3.441527 37 H 2.163280 4.700647 3.999801 1.092161 2.728952 38 H 3.222209 2.433884 2.692245 3.769157 3.741904 39 H 3.744027 3.893872 2.131677 3.594075 4.909494 40 H 5.173010 5.056530 3.427959 5.629083 6.493679 41 H 5.621570 5.718152 3.426278 5.354440 7.007221 42 H 4.941384 2.866116 3.708875 6.203372 5.552296 43 H 4.942714 5.336986 7.144182 5.843053 3.495843 44 H 6.458164 4.456028 4.813057 7.234662 7.034377 45 H 6.337544 6.752518 8.532560 6.954212 4.842839 46 H 4.582208 5.547841 6.332993 4.472196 3.733398 47 H 8.292695 8.715642 10.397204 8.667905 6.866067 48 H 7.060906 7.837646 8.700739 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656583 6.785492 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125643 2.427383 0.000000 21 C 3.402178 4.127079 6.925048 4.114158 4.741238 22 C 6.649485 7.239783 1.376703 8.010840 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941666 7.779526 1.463878 9.287672 9.147624 25 C 4.567277 4.128200 7.414641 5.156694 4.759678 26 C 9.123959 9.107419 2.503355 10.490197 10.477670 27 C 8.196581 7.623549 2.482292 9.483075 8.981788 28 C 10.336069 10.121235 3.772442 11.691519 11.500130 29 C 9.523927 8.803136 3.759314 10.793062 10.149165 30 C 10.524845 9.993379 4.270598 11.838411 11.359647 31 C 11.873966 11.218391 5.693939 13.172098 12.572913 32 H 2.772145 3.861169 4.307452 4.003852 4.835295 33 H 4.134294 4.466960 3.699691 5.457696 5.719004 34 H 2.952222 4.199314 4.727012 4.237124 5.201556 35 H 4.537916 3.777416 4.084500 5.554207 4.932910 36 H 3.347705 2.967051 5.334133 4.131285 3.813442 37 H 4.555256 4.597710 4.284874 5.519657 5.551032 38 H 3.973699 2.853281 4.934937 5.020689 4.165384 39 H 3.352964 1.084760 6.559275 3.870448 2.148366 40 H 2.153575 3.868422 8.680668 1.082753 3.412947 41 H 3.841407 2.165386 8.883589 3.402247 1.083672 42 H 3.308108 4.620541 7.162074 3.951148 5.121073 43 H 7.562649 8.271636 2.221467 8.915859 9.539948 44 H 5.448613 4.657845 8.147896 5.913472 5.173054 45 H 9.206936 9.459353 2.733614 10.582672 10.810432 46 H 7.470134 6.706966 2.674757 8.704420 8.043687 47 H 11.248081 11.131764 4.647516 12.615418 12.512335 48 H 9.895692 8.926840 4.628933 11.105557 10.232327 21 22 23 24 25 21 C 0.000000 22 C 6.830813 0.000000 23 C 4.712827 8.830783 0.000000 24 C 8.028586 2.531804 9.800418 0.000000 25 C 2.088026 7.664167 5.218725 8.242007 0.000000 26 C 8.987564 3.009861 11.079726 1.404598 9.261152 27 C 8.382605 3.777857 9.803300 1.404067 8.287913 28 C 10.113125 4.392558 12.197017 2.426399 10.192309 29 C 9.577639 4.954253 11.044889 2.426748 9.312878 30 C 10.390036 5.209883 12.190090 2.806823 10.223485 31 C 11.663826 6.608801 13.463975 4.230176 11.362839 32 H 4.769410 4.220690 4.865257 5.680620 5.927813 33 H 3.261387 3.777097 6.106423 4.772556 3.893306 34 H 2.650042 4.435325 5.188732 6.037728 4.135321 35 H 6.311302 4.899385 5.688734 4.866805 6.504462 36 H 5.949547 5.809695 4.298545 6.363707 6.447208 37 H 6.865287 4.714208 5.933409 5.295505 7.529832 38 H 3.739934 5.586809 5.063410 5.680978 3.226329 39 H 4.611071 7.203524 3.373340 7.386071 4.187531 40 H 4.581871 8.530308 2.162904 10.014674 5.867548 41 H 5.565231 9.384220 2.144960 9.807358 5.254038 42 H 1.081383 6.873668 4.810210 8.374311 3.149098 43 H 7.545313 1.080707 9.798958 2.938018 8.440661 44 H 3.132591 8.506059 5.763973 8.849602 1.081014 45 H 8.994403 2.702581 11.292854 2.164344 9.474669 46 H 7.864779 4.051359 8.926021 2.148192 7.686676 47 H 10.907950 5.048917 13.172278 3.409713 11.036760 48 H 10.014725 5.899606 11.226375 3.410428 9.560363 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747318 5.237174 6.895190 6.474840 7.219718 34 H 6.980737 6.633868 8.245598 7.953592 8.685530 35 H 6.244846 4.596406 7.173156 5.787541 6.985188 36 H 7.692367 6.284769 8.739673 7.524257 8.673985 37 H 6.527730 5.374587 7.590568 6.620292 7.638483 38 H 6.927986 5.496025 7.831782 6.592590 7.692368 39 H 8.742087 7.057045 9.650012 8.146827 9.392442 40 H 11.161127 10.312302 12.409133 11.648438 12.641551 41 H 11.164475 9.507724 12.112957 10.597565 11.862528 42 H 9.276595 8.868002 10.477286 10.116444 10.869430 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867910 8.764579 10.700653 9.687766 10.624678 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546102 3.311393 0.000000 34 H 10.061595 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287668 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513019 1.773172 37 H 8.929326 2.486957 4.912023 4.842226 1.770630 38 H 8.879527 4.030813 2.561974 3.493697 3.465354 39 H 10.550910 4.311970 4.500811 4.652671 3.455721 40 H 14.000648 4.536972 6.138537 4.707768 6.437371 41 H 13.013006 5.810919 6.567351 6.204281 5.485092 42 H 12.187179 4.674190 3.655985 2.544574 6.692950 43 H 6.607744 5.156987 4.584955 5.190199 5.964521 44 H 11.681457 6.870160 4.781393 5.187326 7.118441 45 H 4.579974 6.829734 5.822019 6.887411 6.744417 46 H 4.593712 5.575038 4.867197 6.222742 3.671464 47 H 2.674480 8.946550 7.720765 9.032055 8.214301 48 H 2.673212 8.048995 7.046306 8.555536 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119404 4.649208 2.380426 0.000000 40 H 4.944731 6.183247 5.997473 4.953119 0.000000 41 H 4.480632 6.246563 4.717189 2.499204 4.300363 42 H 6.157280 6.977071 4.550375 5.269085 4.181324 43 H 6.856002 5.696092 6.559567 8.254975 9.369703 44 H 7.140081 8.291956 3.748234 4.555860 6.653068 45 H 8.034755 6.818907 7.355795 9.205031 11.167770 46 H 5.409737 4.671948 4.715050 6.089800 9.581728 47 H 9.745106 8.545837 8.813008 10.686377 13.296539 48 H 7.740611 6.970141 6.780672 8.170955 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423567 7.522698 0.000000 44 H 5.465060 4.165554 9.284427 0.000000 45 H 11.571650 9.171321 2.215340 10.154819 0.000000 46 H 8.520460 8.398814 4.799555 8.140144 4.297844 47 H 13.147921 11.231779 4.669472 11.549546 2.454400 48 H 10.575691 10.629446 6.335626 9.837686 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926307060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2632 189. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3342 1630. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000248 -0.000004276 -0.000002155 2 9 -0.000000182 -0.000003014 -0.000002057 3 9 0.000000223 0.000001952 -0.000002430 4 8 0.000000137 0.000001932 0.000000706 5 7 -0.000000339 -0.000001574 0.000002875 6 7 -0.000000027 -0.000000330 -0.000001264 7 7 -0.000000115 0.000000308 0.000004316 8 7 -0.000000469 -0.000001751 0.000005036 9 7 0.000000356 0.000003329 0.000002332 10 6 -0.000000007 0.000000011 -0.000000284 11 6 0.000000088 -0.000000457 -0.000002291 12 6 -0.000000212 -0.000001974 0.000001276 13 6 0.000000029 0.000000590 -0.000000898 14 6 0.000000279 0.000001459 -0.000003785 15 6 -0.000000204 -0.000001260 -0.000001759 16 6 0.000000097 -0.000000956 -0.000001672 17 6 0.000000247 0.000002607 -0.000000565 18 6 0.000000077 -0.000001544 -0.000000788 19 6 0.000000001 -0.000000584 -0.000002201 20 6 0.000000396 0.000003129 -0.000001101 21 6 -0.000000361 -0.000002500 0.000003699 22 6 -0.000000336 -0.000003545 -0.000001210 23 6 0.000000221 0.000001527 -0.000001982 24 6 -0.000000003 -0.000000517 -0.000000160 25 6 -0.000000031 -0.000000049 0.000005538 26 6 -0.000000178 -0.000001722 0.000000225 27 6 0.000000192 0.000001736 0.000000116 28 6 -0.000000113 -0.000000750 0.000000766 29 6 0.000000348 0.000002734 0.000000867 30 6 0.000000292 0.000001515 0.000001055 31 6 -0.000000345 0.000002399 0.000002080 32 1 -0.000000030 -0.000001743 -0.000003204 33 1 -0.000000284 -0.000001951 0.000001957 34 1 -0.000000335 -0.000003380 0.000000510 35 1 0.000000367 0.000002735 -0.000002993 36 1 0.000000377 0.000002093 -0.000004195 37 1 0.000000309 0.000001057 -0.000005295 38 1 0.000000112 0.000001911 0.000002159 39 1 0.000000315 0.000003823 0.000000079 40 1 -0.000000065 -0.000001819 -0.000002873 41 1 0.000000454 0.000004716 -0.000000856 42 1 -0.000000481 -0.000004033 0.000002638 43 1 -0.000000399 -0.000004959 -0.000001061 44 1 -0.000000171 0.000001208 0.000006770 45 1 -0.000000323 -0.000003457 0.000000044 46 1 0.000000237 0.000002670 -0.000000200 47 1 -0.000000233 -0.000001725 0.000001224 48 1 0.000000335 0.000004432 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000043 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= 3.96D-11 DEPred=-1.37D-12 R=-2.89D+01 Trust test=-2.89D+01 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00230 0.00315 0.00491 0.00540 Eigenvalues --- 0.00725 0.00996 0.01322 0.01403 0.01543 Eigenvalues --- 0.01626 0.01803 0.01907 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02128 0.02155 0.02171 Eigenvalues --- 0.02173 0.02192 0.02207 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02265 0.02274 0.02352 Eigenvalues --- 0.02425 0.02463 0.02625 0.02821 0.03895 Eigenvalues --- 0.04279 0.04954 0.05141 0.05344 0.05607 Eigenvalues --- 0.05629 0.05670 0.05957 0.06471 0.06867 Eigenvalues --- 0.07732 0.07892 0.08352 0.09258 0.12738 Eigenvalues --- 0.14503 0.15310 0.15793 0.15986 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16019 0.16057 0.16131 0.16392 0.17358 Eigenvalues --- 0.17722 0.19074 0.19413 0.20932 0.21989 Eigenvalues --- 0.22479 0.22822 0.23162 0.23523 0.23860 Eigenvalues --- 0.24045 0.24485 0.24590 0.24906 0.24983 Eigenvalues --- 0.25072 0.25407 0.25907 0.26246 0.27139 Eigenvalues --- 0.27341 0.28343 0.29348 0.30141 0.30923 Eigenvalues --- 0.32242 0.32977 0.33710 0.34104 0.34323 Eigenvalues --- 0.34482 0.34557 0.34587 0.34879 0.35234 Eigenvalues --- 0.35329 0.35376 0.35395 0.35538 0.35608 Eigenvalues --- 0.35635 0.35720 0.35904 0.35989 0.36490 Eigenvalues --- 0.36820 0.41296 0.41605 0.41865 0.42302 Eigenvalues --- 0.42757 0.43379 0.45062 0.45360 0.46020 Eigenvalues --- 0.46223 0.46701 0.47010 0.47369 0.47423 Eigenvalues --- 0.47952 0.48410 0.49125 0.50012 0.51019 Eigenvalues --- 0.52219 0.53059 0.54718 0.55186 0.59065 Eigenvalues --- 0.63012 0.64517 1.21983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.87872828D-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= 1.42764350D-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 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 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-0.00259 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13940 -0.00000 0.00000 0.00000 0.00000 3.13940 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D112 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.057182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455939 2.590361 2 9 0 -3.561572 -1.046954 1.719174 3 9 0 -6.947935 -0.992628 -1.521491 4 8 0 -0.807802 0.398215 -1.194847 5 7 0 -2.256835 1.996804 0.866950 6 7 0 1.600806 -1.023287 0.196113 7 7 0 -2.030687 2.790710 -0.215273 8 7 0 -3.938344 3.410138 0.846304 9 7 0 8.794328 0.587304 -1.735614 10 6 0 -1.523859 -0.145792 -0.105926 11 6 0 -0.842225 -1.500987 0.250487 12 6 0 -1.428110 0.829448 1.089835 13 6 0 -2.985931 -0.386778 -0.484957 14 6 0 -0.760059 -2.410774 -0.970476 15 6 0 0.517372 -1.309113 0.857995 16 6 0 -3.939320 -0.824078 0.434981 17 6 0 -3.439386 -0.163217 -1.786864 18 6 0 2.690225 -0.895025 1.030100 19 6 0 -5.271880 -1.034890 0.121647 20 6 0 -4.766078 -0.362094 -2.155127 21 6 0 -3.400024 2.371758 1.469687 22 6 0 2.418201 -1.093294 2.365017 23 6 0 -5.660568 -0.795971 -1.188539 24 6 0 3.998458 -0.576512 0.455631 25 6 0 -3.068484 3.618069 -0.172459 26 6 0 5.138325 -0.426437 1.262524 27 6 0 4.131986 -0.414890 -0.932697 28 6 0 6.369664 -0.127669 0.707285 29 6 0 5.358970 -0.116125 -1.500425 30 6 0 6.491020 0.029982 -0.683470 31 6 0 7.755530 0.336214 -1.260679 32 1 0 -1.480881 -1.969966 1.007512 33 1 0 -0.388192 1.150041 1.199656 34 1 0 -1.755130 0.369008 2.022894 35 1 0 -0.120132 -1.965621 -1.733750 36 1 0 -1.752179 -2.572917 -1.399449 37 1 0 -0.343158 -3.381810 -0.694616 38 1 0 -1.067721 1.334346 -1.263670 39 1 0 -2.718098 0.171423 -2.524742 40 1 0 -5.976001 -1.370113 0.872775 41 1 0 -5.106200 -0.186372 -3.168923 42 1 0 -3.783642 1.870498 2.347732 43 1 0 3.092394 -1.056867 3.208857 44 1 0 -3.189180 4.403580 -0.905259 45 1 0 5.064196 -0.543764 2.339115 46 1 0 3.253759 -0.528298 -1.558774 47 1 0 7.242956 -0.014364 1.340706 48 1 0 5.451038 0.005826 -2.574536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429374 0.000000 3 F 8.750131 4.687463 0.000000 4 O 4.497767 4.261840 6.304155 0.000000 5 N 4.899473 3.419516 6.053741 2.984324 0.000000 6 N 2.573565 5.382418 8.719637 3.123593 4.944934 7 N 5.805567 4.562166 6.340282 2.859903 1.361115 8 N 6.986666 4.557359 5.835104 4.799820 2.196682 9 N 9.349197 12.933470 15.822796 9.619204 11.440639 10 C 3.769817 2.880166 5.669352 1.412243 2.464642 11 C 2.837344 3.123785 6.377932 2.386870 3.823047 12 C 3.503010 2.910088 6.372397 2.406349 1.448855 13 C 4.964628 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116151 6.372171 2.818340 5.004320 15 C 1.755700 4.177097 7.841742 2.980808 4.315715 16 C 5.210292 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617764 3.615005 2.755163 3.620338 18 C 2.543062 6.291492 9.970670 4.342701 5.732599 19 C 6.532941 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143447 4.581882 21 C 5.764500 3.431608 5.731833 4.208827 1.345646 22 C 1.710367 6.014728 10.140985 5.030341 5.800765 23 C 7.480962 3.594937 1.344189 4.997546 4.859015 24 C 3.975581 7.679317 11.131292 5.174389 6.776417 25 C 6.931897 5.058048 6.174832 4.064901 2.089891 26 C 4.687793 8.733944 12.415675 6.486536 7.792109 27 C 4.985242 8.162276 11.110585 5.013119 7.062013 28 C 6.062704 10.024892 13.530485 7.443835 8.885683 29 C 6.297772 9.529341 12.338096 6.195725 8.250419 30 C 6.763713 10.391684 13.503833 7.325975 9.099294 31 C 8.182422 11.784290 14.765694 8.563810 10.369755 32 H 2.792860 2.384888 6.102435 3.303287 4.044395 33 H 3.169872 3.894487 7.417945 2.544594 2.078348 34 H 3.160427 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960861 6.900047 2.520125 5.199034 36 H 4.846362 3.915134 5.432135 3.124314 5.125777 37 H 3.965020 4.651465 7.072128 3.841187 5.918626 38 H 5.097751 4.559303 6.329154 0.973979 2.528316 39 H 6.397151 4.495188 4.500338 2.338651 3.879221 40 H 6.953982 2.578815 2.611448 5.840576 5.016808 41 H 8.319658 5.198074 2.599244 4.766020 5.401242 42 H 5.637974 2.992645 5.760306 4.855215 2.130683 43 H 2.443894 6.818689 11.099032 6.059818 6.589665 44 H 7.884478 6.060911 6.605077 4.668808 3.130904 45 H 4.405024 8.662645 12.625254 6.917845 7.887918 46 H 4.927960 7.580415 10.212323 4.181764 6.528929 47 H 6.755946 10.860355 14.509671 8.450678 9.721897 48 H 7.127423 10.038497 12.483602 6.421105 8.672895 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124619 2.269316 0.000000 9 N 7.620521 11.151116 13.294948 0.000000 10 C 3.259564 2.981925 4.402400 10.471786 0.000000 11 C 2.489891 4.477503 5.836103 10.058267 1.558271 12 C 3.661380 2.431656 3.608399 10.608489 1.545997 13 C 4.680508 3.328911 4.134720 11.886441 1.529507 14 C 2.976530 5.407426 6.876423 10.042919 2.541845 15 C 1.301390 4.945003 6.490368 8.878695 2.539505 16 C 5.548850 4.139131 4.254148 12.994201 2.566535 17 C 5.484109 3.630429 4.466699 12.256821 2.548548 18 C 1.377976 6.117402 7.906082 6.863421 4.428364 19 C 6.873100 5.025342 4.696990 14.280727 3.858750 20 C 6.819290 4.602778 4.891161 13.600072 3.841613 21 C 6.177105 2.211265 1.325379 12.734224 3.512921 22 C 2.318875 6.444842 7.936817 7.764958 4.747964 23 C 7.395708 5.194956 4.979758 14.531235 4.325176 24 C 2.452690 6.938219 8.890379 5.399666 5.567481 25 C 6.593960 1.327923 1.355644 12.343229 4.069023 26 C 3.742660 7.995540 9.862985 4.835583 6.807063 27 C 2.837468 6.983488 9.106366 4.835960 5.722285 28 C 4.879081 8.940579 10.899103 3.515386 7.935323 29 C 4.221964 8.044150 10.216738 3.514514 7.022738 30 C 5.079098 8.969968 11.069657 2.592845 8.037583 31 C 6.469244 10.143346 12.273349 1.169492 9.363378 32 H 3.324360 4.945860 5.916978 10.938204 2.137569 33 H 3.112325 2.718751 4.223326 9.656664 2.161821 34 H 4.066684 3.309073 3.924190 11.201120 2.202358 35 H 2.752089 5.345903 7.080551 9.272812 2.816387 36 H 4.023640 5.499848 6.754233 11.014936 2.759758 37 H 3.183555 6.416971 7.837752 10.016546 3.494627 38 H 3.848434 2.036526 4.123273 9.901557 1.933712 39 H 5.242454 3.559051 4.831379 11.546932 2.716156 40 H 7.614865 5.836248 5.196493 15.126063 4.719998 41 H 7.550353 5.200562 5.515507 13.995630 4.713466 42 H 6.480412 3.238617 2.156087 13.286295 3.897754 43 H 3.361932 7.264604 8.658352 7.724192 5.755661 44 H 7.321740 2.102269 2.148522 12.603885 4.910093 45 H 4.100911 8.245058 9.945228 5.638849 7.038400 46 H 2.461076 6.383273 8.545292 5.654534 5.008264 47 H 5.844816 9.812745 11.704407 3.497499 8.886342 48 H 4.853849 8.324536 10.557082 3.495640 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501461 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077199 1.395159 3.821075 4.502921 17 C 3.561694 3.647740 1.396625 3.591210 4.895333 18 C 3.667859 4.465206 5.896818 4.266644 2.218644 19 C 4.455972 4.380378 2.452261 4.841728 5.842332 20 C 4.741379 4.805369 2.441106 4.652814 6.155533 21 C 4.798639 2.532084 3.406116 5.983011 5.410080 22 C 3.907407 4.485213 6.150298 4.791931 2.435333 23 C 5.077822 5.074118 2.795738 5.164314 6.528289 24 C 4.932439 5.641505 7.049992 5.295448 3.580023 25 C 5.598200 3.472840 4.017868 6.504814 6.180398 26 C 6.160021 6.687686 8.310162 6.611717 4.721861 27 C 5.227074 6.045964 7.132040 5.283661 4.131785 28 C 7.355679 7.865603 9.434815 7.672053 5.972257 29 C 6.590779 7.325846 8.410815 6.556582 5.516017 30 C 7.549347 8.154531 9.488187 7.656226 6.312984 31 C 8.920781 9.492494 10.793676 8.952397 7.719250 32 H 1.095860 2.801122 2.645586 2.150891 2.109999 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055706 35 H 2.162059 4.182804 3.502147 1.090987 2.748555 36 H 2.167795 4.228196 2.671637 1.092982 3.441527 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769156 3.741906 39 H 3.744029 3.893871 2.131677 3.594079 4.909498 40 H 5.173009 5.056529 3.427959 5.629085 6.493676 41 H 5.621571 5.718151 3.426278 5.354445 7.007224 42 H 4.941385 2.866116 3.708877 6.203374 5.552294 43 H 4.942714 5.336984 7.144180 5.843054 3.495843 44 H 6.458162 4.456027 4.813054 7.234659 7.034376 45 H 6.337544 6.752515 8.532560 6.954212 4.842839 46 H 4.582209 5.547838 6.332996 4.472196 3.733398 47 H 8.292695 8.715638 10.397205 8.667906 6.866067 48 H 7.060907 7.837643 8.700742 6.854975 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656580 6.785496 0.000000 19 C 1.385041 2.785725 8.014984 0.000000 20 C 2.757828 1.391144 8.125647 2.427383 0.000000 21 C 3.402179 4.127078 6.925044 4.114159 4.741236 22 C 6.649480 7.239784 1.376703 8.010835 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941664 7.779531 1.463878 9.287671 9.147629 25 C 4.567276 4.128195 7.414641 5.156692 4.759673 26 C 9.123956 9.107424 2.503355 10.490195 10.477675 27 C 8.196581 7.623556 2.482292 9.483076 8.981795 28 C 10.336067 10.121240 3.772442 11.691517 11.500135 29 C 9.523927 8.803143 3.759314 10.793064 10.149174 30 C 10.524844 9.993386 4.270597 11.838412 11.359654 31 C 11.873965 11.218397 5.693938 13.172098 12.572921 32 H 2.772142 3.861168 4.307452 4.003848 4.835292 33 H 4.134294 4.466960 3.699688 5.457696 5.719004 34 H 2.952221 4.199314 4.727007 4.237122 5.201555 35 H 4.537918 3.777423 4.084501 5.554212 4.932917 36 H 3.347709 2.967054 5.334133 4.131290 3.813447 37 H 4.555256 4.597713 4.284875 5.519658 5.551036 38 H 3.973700 2.853282 4.934941 5.020691 4.165386 39 H 3.352964 1.084760 6.559281 3.870448 2.148366 40 H 2.153575 3.868422 8.680664 1.082753 3.412947 41 H 3.841407 2.165386 8.883593 3.402247 1.083672 42 H 3.308110 4.620541 7.162069 3.951150 5.121073 43 H 7.562643 8.271637 2.221467 8.915853 9.539948 44 H 5.448611 4.657839 8.147897 5.913470 5.173047 45 H 9.206932 9.459356 2.733614 10.582668 10.810435 46 H 7.470135 6.706973 2.674757 8.704423 8.043696 47 H 11.248078 11.131769 4.647516 12.615416 12.512340 48 H 9.895693 8.926849 4.628932 11.105560 10.232337 21 22 23 24 25 21 C 0.000000 22 C 6.830808 0.000000 23 C 4.712826 8.830780 0.000000 24 C 8.028583 2.531804 9.800421 0.000000 25 C 2.088026 7.664166 5.218722 8.242007 0.000000 26 C 8.987559 3.009860 11.079727 1.404598 9.261151 27 C 8.382602 3.777857 9.803305 1.404067 8.287912 28 C 10.113120 4.392558 12.197019 2.426398 10.192308 29 C 9.577636 4.954253 11.044895 2.426747 9.312878 30 C 10.390031 5.209883 12.190094 2.806823 10.223484 31 C 11.663821 6.608800 13.463980 4.230175 11.362838 32 H 4.769411 4.220689 4.865253 5.680620 5.927812 33 H 3.261387 3.777096 6.106422 4.772552 3.893306 34 H 2.650042 4.435320 5.188731 6.037722 4.135320 35 H 6.311303 4.899386 5.688740 4.866805 6.504460 36 H 5.949550 5.809695 4.298550 6.363707 6.447206 37 H 6.865288 4.714208 5.933412 5.295506 7.529831 38 H 3.739933 5.586812 5.063411 5.680981 3.226327 39 H 4.611069 7.203529 3.373339 7.386079 4.187526 40 H 4.581872 8.530301 2.162904 10.014671 5.867548 41 H 5.565229 9.384222 2.144960 9.807365 5.254032 42 H 1.081383 6.873661 4.810210 8.374305 3.149098 43 H 7.545307 1.080707 9.798954 2.938018 8.440660 44 H 3.132591 8.506059 5.763968 8.849603 1.081014 45 H 8.994398 2.702581 11.292853 2.164344 9.474669 46 H 7.864777 4.051359 8.926027 2.148192 7.686676 47 H 10.907944 5.048917 13.172279 3.409712 11.036759 48 H 10.014722 5.899605 11.226382 3.410427 9.560362 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715078 2.451264 2.450630 1.423353 32 H 6.801574 6.138970 8.069403 7.517316 8.391092 33 H 5.747314 5.237169 6.895186 6.474835 7.219712 34 H 6.980731 6.633863 8.245592 7.953587 8.685524 35 H 6.244847 4.596407 7.173157 5.787542 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527731 5.374588 7.590569 6.620293 7.638484 38 H 6.927989 5.496028 7.831785 6.592593 7.692371 39 H 8.742094 7.057055 9.650020 8.146837 9.392452 40 H 11.161122 10.312302 12.409129 11.648439 12.641549 41 H 11.164482 9.507734 12.112964 10.597576 11.862538 42 H 9.276588 8.867997 10.477279 10.116440 10.869424 43 H 2.893352 4.318026 4.226319 5.310339 5.280351 44 H 9.867912 8.764580 10.700655 9.687767 10.624679 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873550 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084925 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786442 0.000000 33 H 8.546096 3.311395 0.000000 34 H 10.061589 2.564568 1.776585 0.000000 35 H 8.218777 3.060420 4.287665 4.715514 0.000000 36 H 9.943783 2.496119 4.740909 4.513021 1.773172 37 H 8.929326 2.486957 4.912022 4.842226 1.770630 38 H 8.879530 4.030813 2.561973 3.493696 3.465355 39 H 10.550920 4.311969 4.500811 4.652670 3.455728 40 H 14.000647 4.536968 6.138537 4.707766 6.437375 41 H 13.013017 5.810917 6.567350 6.204279 5.485100 42 H 12.187172 4.674191 3.655984 2.544574 6.692952 43 H 6.607743 5.156987 4.584954 5.190193 5.964522 44 H 11.681458 6.870158 4.781393 5.187326 7.118439 45 H 4.579973 6.829734 5.822016 6.887405 6.744418 46 H 4.593712 5.575038 4.867192 6.222738 3.671465 47 H 2.674479 8.946549 7.720761 9.032049 8.214302 48 H 2.673212 8.048995 7.046300 8.555531 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969083 4.805303 0.000000 39 H 3.119405 4.649212 2.380428 0.000000 40 H 4.944736 6.183248 5.997475 4.953119 0.000000 41 H 4.480636 6.246567 4.717190 2.499203 4.300363 42 H 6.157284 6.977073 4.550375 5.269084 4.181326 43 H 6.856002 5.696093 6.559570 8.254979 9.369694 44 H 7.140077 8.291954 3.748232 4.555853 6.653067 45 H 8.034755 6.818908 7.355799 9.205037 11.167764 46 H 5.409738 4.671949 4.715052 6.089810 9.581730 47 H 9.745106 8.545838 8.813011 10.686385 13.296535 48 H 7.740612 6.970142 6.780675 8.170966 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423569 7.522690 0.000000 44 H 5.465052 4.165554 9.284427 0.000000 45 H 11.571654 9.171313 2.215340 10.154821 0.000000 46 H 8.520470 8.398811 4.799555 8.140145 4.297844 47 H 13.147928 11.231771 4.669472 11.549548 2.454400 48 H 10.575704 10.629442 6.335625 9.837687 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935732 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8927720598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2328 1755. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 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 -0.000000331 -0.000003972 -0.000001906 2 9 -0.000000204 -0.000003015 -0.000001946 3 9 0.000000342 0.000001975 -0.000002416 4 8 0.000000140 0.000001727 0.000000678 5 7 -0.000000186 -0.000001587 0.000003302 6 7 0.000000048 -0.000000153 -0.000001219 7 7 -0.000000222 0.000000021 0.000004441 8 7 -0.000000210 -0.000001508 0.000005087 9 7 0.000000023 0.000003287 0.000002489 10 6 0.000000017 0.000000068 -0.000000236 11 6 0.000000014 -0.000000521 -0.000002409 12 6 -0.000000231 -0.000001758 0.000001315 13 6 0.000000155 0.000000506 -0.000000853 14 6 0.000000286 0.000001494 -0.000003803 15 6 0.000000159 -0.000001488 -0.000001935 16 6 -0.000000170 -0.000001002 -0.000001812 17 6 0.000000294 0.000002618 -0.000000582 18 6 -0.000000311 -0.000001477 -0.000000895 19 6 0.000000062 -0.000000536 -0.000002327 20 6 0.000000235 0.000003097 -0.000001088 21 6 -0.000000340 -0.000002729 0.000003200 22 6 -0.000000262 -0.000003811 -0.000001215 23 6 0.000000218 0.000001482 -0.000001804 24 6 -0.000000124 -0.000000503 -0.000000191 25 6 -0.000000458 0.000000207 0.000005503 26 6 -0.000000089 -0.000001724 0.000000325 27 6 0.000000083 0.000001717 0.000000051 28 6 -0.000000096 -0.000000761 0.000001003 29 6 0.000000088 0.000002692 0.000000715 30 6 -0.000000077 0.000001450 0.000001305 31 6 0.000000703 0.000002577 0.000001595 32 1 -0.000000033 -0.000001745 -0.000003179 33 1 -0.000000230 -0.000002011 0.000001975 34 1 -0.000000319 -0.000003383 0.000000518 35 1 0.000000370 0.000002741 -0.000002980 36 1 0.000000338 0.000002102 -0.000004201 37 1 0.000000307 0.000001056 -0.000005283 38 1 0.000000072 0.000001941 0.000002159 39 1 0.000000387 0.000003861 0.000000031 40 1 -0.000000023 -0.000001802 -0.000002904 41 1 0.000000468 0.000004724 -0.000000877 42 1 -0.000000463 -0.000004039 0.000002610 43 1 -0.000000416 -0.000004995 -0.000001068 44 1 -0.000000152 0.000001225 0.000006773 45 1 -0.000000322 -0.000003460 0.000000064 46 1 0.000000263 0.000002675 -0.000000170 47 1 -0.000000187 -0.000001713 0.000001214 48 1 0.000000380 0.000004449 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000052 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= 5.46D-12 DEPred=-2.06D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00233 0.00313 0.00491 0.00537 Eigenvalues --- 0.00728 0.00997 0.01322 0.01402 0.01545 Eigenvalues --- 0.01623 0.01803 0.01908 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02128 0.02156 0.02171 Eigenvalues --- 0.02173 0.02193 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02265 0.02275 0.02353 Eigenvalues --- 0.02424 0.02464 0.02653 0.02821 0.03889 Eigenvalues --- 0.04293 0.04954 0.05147 0.05346 0.05611 Eigenvalues --- 0.05629 0.05670 0.05959 0.06486 0.06856 Eigenvalues --- 0.07729 0.07888 0.08354 0.09252 0.12733 Eigenvalues --- 0.14497 0.15304 0.15784 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16019 0.16056 0.16130 0.16392 0.17364 Eigenvalues --- 0.17761 0.19070 0.19432 0.20943 0.21993 Eigenvalues --- 0.22482 0.22824 0.23165 0.23521 0.23859 Eigenvalues --- 0.24045 0.24488 0.24593 0.24889 0.24981 Eigenvalues --- 0.25060 0.25409 0.25904 0.26223 0.27138 Eigenvalues --- 0.27371 0.28352 0.29310 0.30134 0.30963 Eigenvalues --- 0.32223 0.32988 0.33710 0.34077 0.34325 Eigenvalues --- 0.34484 0.34561 0.34592 0.34877 0.35245 Eigenvalues --- 0.35331 0.35376 0.35394 0.35537 0.35610 Eigenvalues --- 0.35633 0.35716 0.35902 0.35990 0.36483 Eigenvalues --- 0.36800 0.41337 0.41606 0.42127 0.42307 Eigenvalues --- 0.42684 0.43391 0.45095 0.45318 0.45949 Eigenvalues --- 0.46226 0.46697 0.47008 0.47365 0.47426 Eigenvalues --- 0.47951 0.48402 0.49114 0.50038 0.51013 Eigenvalues --- 0.52201 0.53057 0.54720 0.55128 0.58992 Eigenvalues --- 0.63036 0.64651 1.22077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.66270528D-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= 1.42747596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 -0.00000 0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 -0.00000 0.00000 -0.00000 -0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 A44 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 -0.00000 0.00000 -0.00000 -0.00000 2.08206 A47 2.19992 -0.00000 0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10408 -0.00000 0.00000 -0.00000 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-3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.829361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455933 2.590365 2 9 0 -3.561580 -1.046951 1.719173 3 9 0 -6.947929 -0.992630 -1.521506 4 8 0 -0.807799 0.398216 -1.194840 5 7 0 -2.256838 1.996804 0.866955 6 7 0 1.600806 -1.023287 0.196115 7 7 0 -2.030687 2.790711 -0.215266 8 7 0 -3.938347 3.410139 0.846307 9 7 0 8.794326 0.587302 -1.735623 10 6 0 -1.523859 -0.145792 -0.105921 11 6 0 -0.842226 -1.500987 0.250493 12 6 0 -1.428114 0.829448 1.089841 13 6 0 -2.985929 -0.386778 -0.484957 14 6 0 -0.760060 -2.410774 -0.970470 15 6 0 0.517372 -1.309112 0.857999 16 6 0 -3.939322 -0.824078 0.434978 17 6 0 -3.439379 -0.163219 -1.786866 18 6 0 2.690226 -0.895024 1.030101 19 6 0 -5.271881 -1.034889 0.121639 20 6 0 -4.766070 -0.362095 -2.155133 21 6 0 -3.400029 2.371756 1.469688 22 6 0 2.418204 -1.093292 2.365018 23 6 0 -5.660564 -0.795972 -1.188549 24 6 0 3.998458 -0.576512 0.455629 25 6 0 -3.068484 3.618071 -0.172454 26 6 0 5.138326 -0.426437 1.262521 27 6 0 4.131983 -0.414891 -0.932698 28 6 0 6.369665 -0.127670 0.707280 29 6 0 5.358967 -0.116127 -1.500428 30 6 0 6.491019 0.029981 -0.683476 31 6 0 7.755529 0.336212 -1.260687 32 1 0 -1.480881 -1.969965 1.007519 33 1 0 -0.388195 1.150041 1.199664 34 1 0 -1.755135 0.369007 2.022899 35 1 0 -0.120134 -1.965622 -1.733744 36 1 0 -1.752180 -2.572918 -1.399441 37 1 0 -0.343159 -3.381810 -0.694609 38 1 0 -1.067719 1.334346 -1.263665 39 1 0 -2.718089 0.171421 -2.524741 40 1 0 -5.976005 -1.370111 0.872765 41 1 0 -5.106189 -0.186375 -3.168931 42 1 0 -3.783650 1.870495 2.347731 43 1 0 3.092397 -1.056866 3.208857 44 1 0 -3.189177 4.403584 -0.905252 45 1 0 5.064199 -0.543762 2.339112 46 1 0 3.253756 -0.528298 -1.558774 47 1 0 7.242958 -0.014364 1.340699 48 1 0 5.451033 0.005824 -2.574540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429384 0.000000 3 F 8.750136 4.687463 0.000000 4 O 4.497763 4.261841 6.304154 0.000000 5 N 4.899472 3.419514 6.053742 2.984325 0.000000 6 N 2.573565 5.382424 8.719635 3.123589 4.944935 7 N 5.805564 4.562164 6.340284 2.859905 1.361115 8 N 6.986666 4.557357 5.835109 4.799822 2.196682 9 N 9.349198 12.933476 15.822788 9.619200 11.440643 10 C 3.769815 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123789 6.377932 2.386869 3.823048 12 C 3.503008 2.910088 6.372398 2.406350 1.448855 13 C 4.964630 2.371790 4.139919 2.421652 2.835613 14 C 3.988469 4.116152 6.372166 2.818341 5.004320 15 C 1.755700 4.177104 7.841743 2.980805 4.315716 16 C 5.210299 1.357025 3.592764 3.735872 3.312813 17 C 6.203443 3.617765 3.615005 2.755161 3.620341 18 C 2.543062 6.291500 9.970669 4.342696 5.732602 19 C 6.532949 2.340383 2.347519 4.869798 4.340179 20 C 7.367198 4.114617 2.357874 4.143445 4.581885 21 C 5.764501 3.431604 5.731835 4.208827 1.345646 22 C 1.710367 6.014738 10.140988 5.030337 5.800767 23 C 7.480967 3.594937 1.344189 4.997544 4.859017 24 C 3.975581 7.679325 11.131289 5.174384 6.776420 25 C 6.931895 5.058046 6.174836 4.064903 2.089892 26 C 4.687793 8.733953 12.415673 6.486531 7.792113 27 C 4.985243 8.162281 11.110578 5.013114 7.062015 28 C 6.062704 10.024900 13.530482 7.443830 8.885687 29 C 6.297772 9.529346 12.338088 6.195720 8.250422 30 C 6.763713 10.391691 13.503827 7.325970 9.099298 31 C 8.182423 11.784297 14.765687 8.563806 10.369759 32 H 2.792861 2.384893 6.102439 3.303287 4.044394 33 H 3.169868 3.894488 7.417945 2.544595 2.078348 34 H 3.160429 2.315260 6.432882 3.354421 2.058552 35 H 4.442503 4.960861 6.900039 2.520125 5.199034 36 H 4.846363 3.915132 5.432128 3.124316 5.125777 37 H 3.965022 4.651467 7.072124 3.841187 5.918626 38 H 5.097746 4.559302 6.329152 0.973979 2.528318 39 H 6.397148 4.495188 4.500338 2.338649 3.879224 40 H 6.953992 2.578815 2.611448 5.840575 5.016807 41 H 8.319659 5.198074 2.599243 4.766018 5.401245 42 H 5.637977 2.992640 5.760307 4.855214 2.130683 43 H 2.443894 6.818700 11.099037 6.059814 6.589668 44 H 7.884475 6.060910 6.605083 4.668811 3.130904 45 H 4.405025 8.662655 12.625256 6.917840 7.887922 46 H 4.927960 7.580418 10.212314 4.181759 6.528931 47 H 6.755946 10.860365 14.509669 8.450673 9.721901 48 H 7.127423 10.038501 12.483591 6.421100 8.672898 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620521 11.151117 13.294951 0.000000 10 C 3.259563 2.981926 4.402401 10.471786 0.000000 11 C 2.489891 4.477504 5.836105 10.058267 1.558271 12 C 3.661383 2.431656 3.608399 10.608494 1.545998 13 C 4.680507 3.328912 4.134724 11.886438 1.529507 14 C 2.976530 5.407428 6.876424 10.042918 2.541845 15 C 1.301389 4.945004 6.490370 8.878695 2.539504 16 C 5.548852 4.139131 4.254149 12.994202 2.566536 17 C 5.484104 3.630433 4.466705 12.256812 2.548547 18 C 1.377976 6.117402 7.906085 6.863422 4.428363 19 C 6.873101 5.025342 4.696992 14.280725 3.858750 20 C 6.819285 4.602781 4.891168 13.600061 3.841613 21 C 6.177107 2.211265 1.325379 12.734229 3.512921 22 C 2.318875 6.444842 7.936820 7.764959 4.747964 23 C 7.395706 5.194957 4.979763 14.531228 4.325176 24 C 2.452690 6.938219 8.890381 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343230 4.069025 26 C 3.742660 7.995540 9.862988 4.835584 6.807063 27 C 2.837468 6.983488 9.106368 4.835961 5.722283 28 C 4.879081 8.940579 10.899106 3.515387 7.935322 29 C 4.221964 8.044150 10.216739 3.514515 7.022737 30 C 5.079098 8.969968 11.069660 2.592845 8.037582 31 C 6.469244 10.143347 12.273352 1.169492 9.363378 32 H 3.324360 4.945860 5.916980 10.938205 2.137570 33 H 3.112328 2.718752 4.223326 9.656670 2.161821 34 H 4.066689 3.309073 3.924190 11.201128 2.202358 35 H 2.752088 5.345905 7.080552 9.272811 2.816386 36 H 4.023639 5.499850 6.754234 11.014935 2.759758 37 H 3.183554 6.416973 7.837753 10.016545 3.494627 38 H 3.848430 2.036528 4.123275 9.901553 1.933712 39 H 5.242446 3.559056 4.831386 11.546920 2.716155 40 H 7.614867 5.836247 5.196493 15.126064 4.719998 41 H 7.550347 5.200566 5.515515 13.995615 4.713466 42 H 6.480416 3.238616 2.156087 13.286303 3.897753 43 H 3.361932 7.264604 8.658356 7.724193 5.755661 44 H 7.321739 2.102269 2.148522 12.603882 4.910096 45 H 4.100911 8.245058 9.945232 5.638849 7.038400 46 H 2.461076 6.383273 8.545293 5.654534 5.008263 47 H 5.844816 9.812746 11.704410 3.497500 8.886341 48 H 4.853849 8.324537 10.557083 3.495641 7.400418 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501462 2.900363 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821073 4.502925 17 C 3.561693 3.647741 1.396625 3.591206 4.895331 18 C 3.667859 4.465209 5.896817 4.266644 2.218644 19 C 4.455974 4.380379 2.452261 4.841724 5.842336 20 C 4.741378 4.805370 2.441106 4.652808 6.155532 21 C 4.798639 2.532084 3.406116 5.983010 5.410083 22 C 3.907407 4.485216 6.150299 4.791930 2.435333 23 C 5.077822 5.074119 2.795738 5.164309 6.528290 24 C 4.932439 5.641509 7.049990 5.295448 3.580022 25 C 5.598202 3.472841 4.017872 6.504816 6.180400 26 C 6.160021 6.687690 8.310161 6.611717 4.721861 27 C 5.227074 6.045967 7.132037 5.283660 4.131784 28 C 7.355679 7.865607 9.434814 7.672052 5.972257 29 C 6.590778 7.325850 8.410811 6.556581 5.516016 30 C 7.549346 8.154536 9.488184 7.656226 6.312984 31 C 8.920781 9.492499 10.793674 8.952396 7.719250 32 H 1.095860 2.801121 2.645588 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055710 35 H 2.162059 4.182805 3.502142 1.090987 2.748555 36 H 2.167795 4.228196 2.671634 1.092982 3.441527 37 H 2.163280 4.700647 3.999801 1.092161 2.728952 38 H 3.222209 2.433884 2.692245 3.769157 3.741904 39 H 3.744027 3.893872 2.131677 3.594074 4.909493 40 H 5.173010 5.056530 3.427959 5.629083 6.493680 41 H 5.621570 5.718153 3.426278 5.354439 7.007221 42 H 4.941384 2.866116 3.708876 6.203371 5.552297 43 H 4.942714 5.336987 7.144182 5.843053 3.495843 44 H 6.458164 4.456028 4.813058 7.234662 7.034377 45 H 6.337544 6.752519 8.532560 6.954212 4.842839 46 H 4.582208 5.547841 6.332992 4.472195 3.733397 47 H 8.292695 8.715643 10.397204 8.667905 6.866067 48 H 7.060906 7.837646 8.700737 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656584 6.785491 0.000000 19 C 1.385041 2.785725 8.014987 0.000000 20 C 2.757828 1.391144 8.125643 2.427383 0.000000 21 C 3.402178 4.127080 6.925048 4.114159 4.741239 22 C 6.649486 7.239783 1.376703 8.010841 8.519402 23 C 2.366285 2.385796 8.641059 1.387353 1.386598 24 C 7.941666 7.779525 1.463878 9.287672 9.147623 25 C 4.567277 4.128201 7.414641 5.156694 4.759679 26 C 9.123960 9.107418 2.503356 10.490198 10.477670 27 C 8.196581 7.623547 2.482292 9.483074 8.981786 28 C 10.336070 10.121234 3.772442 11.691519 11.500128 29 C 9.523927 8.803134 3.759314 10.793061 10.149163 30 C 10.524845 9.993378 4.270598 11.838411 11.359645 31 C 11.873966 11.218389 5.693939 13.172098 12.572911 32 H 2.772146 3.861170 4.307452 4.003853 4.835295 33 H 4.134294 4.466961 3.699691 5.457697 5.719004 34 H 2.952222 4.199315 4.727013 4.237124 5.201557 35 H 4.537915 3.777415 4.084500 5.554206 4.932908 36 H 3.347704 2.967050 5.334133 4.131285 3.813441 37 H 4.555256 4.597710 4.284874 5.519656 5.551031 38 H 3.973699 2.853281 4.934937 5.020689 4.165384 39 H 3.352964 1.084760 6.559274 3.870448 2.148366 40 H 2.153575 3.868422 8.680669 1.082753 3.412947 41 H 3.841407 2.165386 8.883587 3.402247 1.083672 42 H 3.308108 4.620541 7.162075 3.951148 5.121074 43 H 7.562650 8.271636 2.221467 8.915860 9.539948 44 H 5.448613 4.657847 8.147896 5.913473 5.173055 45 H 9.206937 9.459352 2.733614 10.582672 10.810432 46 H 7.470134 6.706964 2.674757 8.704419 8.043685 47 H 11.248082 11.131763 4.647516 12.615419 12.512334 48 H 9.895691 8.926838 4.628933 11.105555 10.232324 21 22 23 24 25 21 C 0.000000 22 C 6.830813 0.000000 23 C 4.712828 8.830783 0.000000 24 C 8.028587 2.531804 9.800418 0.000000 25 C 2.088026 7.664167 5.218726 8.242007 0.000000 26 C 8.987564 3.009861 11.079726 1.404598 9.261152 27 C 8.382606 3.777857 9.803299 1.404067 8.287912 28 C 10.113126 4.392558 12.197016 2.426399 10.192309 29 C 9.577639 4.954253 11.044887 2.426748 9.312878 30 C 10.390036 5.209883 12.190089 2.806823 10.223484 31 C 11.663827 6.608801 13.463974 4.230176 11.362839 32 H 4.769411 4.220690 4.865257 5.680620 5.927813 33 H 3.261387 3.777098 6.106423 4.772556 3.893306 34 H 2.650042 4.435326 5.188733 6.037728 4.135321 35 H 6.311303 4.899385 5.688733 4.866804 6.504462 36 H 5.949547 5.809695 4.298544 6.363707 6.447209 37 H 6.865287 4.714208 5.933409 5.295505 7.529833 38 H 3.739934 5.586808 5.063410 5.680977 3.226330 39 H 4.611072 7.203524 3.373340 7.386069 4.187533 40 H 4.581871 8.530310 2.162904 10.014674 5.867548 41 H 5.565232 9.384220 2.144960 9.807356 5.254039 42 H 1.081383 6.873669 4.810211 8.374312 3.149098 43 H 7.545314 1.080707 9.798958 2.938018 8.440661 44 H 3.132591 8.506059 5.763974 8.849601 1.081014 45 H 8.994404 2.702581 11.292854 2.164344 9.474669 46 H 7.864779 4.051359 8.926019 2.148192 7.686676 47 H 10.907951 5.048918 13.172277 3.409713 11.036759 48 H 10.014725 5.899606 11.226373 3.410428 9.560362 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747318 5.237174 6.895191 6.474840 7.219718 34 H 6.980738 6.633868 8.245599 7.953593 8.685531 35 H 6.244846 4.596406 7.173156 5.787540 6.985187 36 H 7.692367 6.284768 8.739673 7.524257 8.673985 37 H 6.527730 5.374587 7.590568 6.620292 7.638483 38 H 6.927985 5.496024 7.831781 6.592589 7.692367 39 H 8.742085 7.057043 9.650010 8.146824 9.392440 40 H 11.161128 10.312301 12.409134 11.648438 12.641551 41 H 11.164474 9.507722 12.112955 10.597562 11.862526 42 H 9.276596 8.868002 10.477287 10.116445 10.869431 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867910 8.764579 10.700653 9.687765 10.624677 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546103 3.311392 0.000000 34 H 10.061596 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287668 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513019 1.773172 37 H 8.929326 2.486957 4.912023 4.842226 1.770630 38 H 8.879526 4.030813 2.561974 3.493697 3.465355 39 H 10.550908 4.311970 4.500811 4.652671 3.455720 40 H 14.000648 4.536972 6.138538 4.707768 6.437370 41 H 13.013004 5.810920 6.567351 6.204281 5.485091 42 H 12.187180 4.674190 3.655985 2.544574 6.692950 43 H 6.607744 5.156987 4.584955 5.190200 5.964521 44 H 11.681456 6.870160 4.781393 5.187326 7.118441 45 H 4.579974 6.829734 5.822020 6.887413 6.744417 46 H 4.593712 5.575038 4.867197 6.222742 3.671464 47 H 2.674480 8.946550 7.720766 9.032056 8.214301 48 H 2.673213 8.048995 7.046307 8.555536 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805303 0.000000 39 H 3.119403 4.649207 2.380426 0.000000 40 H 4.944730 6.183247 5.997473 4.953119 0.000000 41 H 4.480631 6.246562 4.717188 2.499204 4.300363 42 H 6.157279 6.977071 4.550375 5.269085 4.181324 43 H 6.856002 5.696092 6.559567 8.254974 9.369705 44 H 7.140081 8.291957 3.748235 4.555862 6.653068 45 H 8.034755 6.818907 7.355795 9.205029 11.167772 46 H 5.409737 4.671948 4.715048 6.089797 9.581728 47 H 9.745105 8.545837 8.813007 10.686375 13.296540 48 H 7.740610 6.970141 6.780671 8.170952 12.014753 41 42 43 44 45 41 H 0.000000 42 H 6.034350 0.000000 43 H 10.423567 7.522700 0.000000 44 H 5.465062 4.165554 9.284427 0.000000 45 H 11.571649 9.171322 2.215340 10.154819 0.000000 46 H 8.520457 8.398814 4.799555 8.140143 4.297844 47 H 13.147919 11.231781 4.669473 11.549545 2.454400 48 H 10.575688 10.629446 6.335626 9.837685 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8925887297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2577 209. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 -0.000004318 -0.000001997 2 9 -0.000000142 -0.000003019 -0.000002011 3 9 0.000000256 0.000001959 -0.000002434 4 8 0.000000172 0.000001929 0.000000693 5 7 -0.000000525 -0.000001667 0.000003050 6 7 0.000000100 -0.000000327 -0.000001204 7 7 0.000000115 0.000000138 0.000004344 8 7 -0.000000379 -0.000001826 0.000004955 9 7 0.000000139 0.000003271 0.000002431 10 6 -0.000000055 0.000000013 -0.000000265 11 6 -0.000000076 -0.000000440 -0.000002370 12 6 -0.000000302 -0.000001863 0.000001209 13 6 0.000000063 0.000000565 -0.000000765 14 6 0.000000282 0.000001450 -0.000003790 15 6 -0.000000028 -0.000001191 -0.000001879 16 6 -0.000000046 -0.000000952 -0.000001832 17 6 0.000000317 0.000002618 -0.000000548 18 6 -0.000000207 -0.000001605 -0.000000841 19 6 0.000000061 -0.000000551 -0.000002286 20 6 0.000000282 0.000003110 -0.000001126 21 6 -0.000000137 -0.000002487 0.000003580 22 6 -0.000000304 -0.000003514 -0.000001201 23 6 0.000000217 0.000001484 -0.000001809 24 6 -0.000000056 -0.000000528 -0.000000178 25 6 -0.000000376 0.000000157 0.000005651 26 6 -0.000000106 -0.000001711 0.000000263 27 6 0.000000158 0.000001731 0.000000100 28 6 -0.000000085 -0.000000761 0.000000919 29 6 0.000000168 0.000002711 0.000000742 30 6 -0.000000008 0.000001431 0.000001261 31 6 0.000000327 0.000002573 0.000001767 32 1 -0.000000035 -0.000001757 -0.000003179 33 1 -0.000000264 -0.000001955 0.000001953 34 1 -0.000000319 -0.000003384 0.000000496 35 1 0.000000372 0.000002741 -0.000002991 36 1 0.000000378 0.000002094 -0.000004190 37 1 0.000000317 0.000001048 -0.000005287 38 1 0.000000107 0.000001922 0.000002161 39 1 0.000000329 0.000003830 0.000000050 40 1 -0.000000039 -0.000001809 -0.000002892 41 1 0.000000463 0.000004725 -0.000000886 42 1 -0.000000471 -0.000004008 0.000002614 43 1 -0.000000423 -0.000004957 -0.000001079 44 1 -0.000000138 0.000001193 0.000006751 45 1 -0.000000326 -0.000003458 0.000000055 46 1 0.000000258 0.000002672 -0.000000185 47 1 -0.000000210 -0.000001719 0.000001204 48 1 0.000000378 0.000004443 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000038 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= -2.32D-11 DEPred=-2.83D-12 R= 8.20D+00 Trust test= 8.20D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00315 0.00491 0.00540 Eigenvalues --- 0.00726 0.00996 0.01323 0.01402 0.01544 Eigenvalues --- 0.01627 0.01803 0.01907 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02128 0.02155 0.02171 Eigenvalues --- 0.02173 0.02193 0.02207 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02265 0.02275 0.02352 Eigenvalues --- 0.02423 0.02464 0.02649 0.02822 0.03896 Eigenvalues --- 0.04330 0.04954 0.05144 0.05360 0.05619 Eigenvalues --- 0.05629 0.05671 0.05961 0.06491 0.06870 Eigenvalues --- 0.07745 0.07885 0.08355 0.09256 0.12735 Eigenvalues --- 0.14498 0.15301 0.15775 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16020 0.16057 0.16128 0.16392 0.17353 Eigenvalues --- 0.17735 0.19070 0.19432 0.20955 0.21993 Eigenvalues --- 0.22480 0.22817 0.23159 0.23528 0.23867 Eigenvalues --- 0.24031 0.24487 0.24586 0.24882 0.24977 Eigenvalues --- 0.25064 0.25411 0.25919 0.26218 0.27150 Eigenvalues --- 0.27378 0.28353 0.29356 0.30166 0.30974 Eigenvalues --- 0.32229 0.32995 0.33693 0.34085 0.34327 Eigenvalues --- 0.34485 0.34562 0.34595 0.34876 0.35247 Eigenvalues --- 0.35333 0.35376 0.35393 0.35535 0.35612 Eigenvalues --- 0.35634 0.35712 0.35899 0.35991 0.36463 Eigenvalues --- 0.36807 0.41320 0.41612 0.42162 0.42320 Eigenvalues --- 0.42643 0.43377 0.45141 0.45286 0.45994 Eigenvalues --- 0.46235 0.46697 0.47002 0.47376 0.47424 Eigenvalues --- 0.47946 0.48421 0.49111 0.50024 0.51079 Eigenvalues --- 0.52214 0.53049 0.54751 0.55130 0.58969 Eigenvalues --- 0.62994 0.64616 1.22133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.13853246D-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= 1.42607766D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.632572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455939 2.590361 2 9 0 -3.561573 -1.046953 1.719174 3 9 0 -6.947934 -0.992630 -1.521492 4 8 0 -0.807802 0.398216 -1.194847 5 7 0 -2.256835 1.996804 0.866951 6 7 0 1.600806 -1.023287 0.196113 7 7 0 -2.030687 2.790711 -0.215271 8 7 0 -3.938345 3.410137 0.846305 9 7 0 8.794329 0.587303 -1.735615 10 6 0 -1.523859 -0.145792 -0.105926 11 6 0 -0.842226 -1.500987 0.250487 12 6 0 -1.428111 0.829448 1.089836 13 6 0 -2.985931 -0.386777 -0.484957 14 6 0 -0.760059 -2.410773 -0.970476 15 6 0 0.517372 -1.309113 0.857995 16 6 0 -3.939320 -0.824078 0.434981 17 6 0 -3.439385 -0.163218 -1.786864 18 6 0 2.690225 -0.895025 1.030100 19 6 0 -5.271881 -1.034890 0.121646 20 6 0 -4.766077 -0.362094 -2.155127 21 6 0 -3.400024 2.371757 1.469688 22 6 0 2.418201 -1.093293 2.365017 23 6 0 -5.660568 -0.795971 -1.188540 24 6 0 3.998458 -0.576512 0.455631 25 6 0 -3.068485 3.618070 -0.172457 26 6 0 5.138325 -0.426436 1.262524 27 6 0 4.131986 -0.414891 -0.932697 28 6 0 6.369664 -0.127669 0.707285 29 6 0 5.358970 -0.116127 -1.500425 30 6 0 6.491020 0.029982 -0.683471 31 6 0 7.755531 0.336213 -1.260680 32 1 0 -1.480881 -1.969966 1.007513 33 1 0 -0.388192 1.150041 1.199656 34 1 0 -1.755129 0.369007 2.022894 35 1 0 -0.120132 -1.965621 -1.733749 36 1 0 -1.752179 -2.572917 -1.399448 37 1 0 -0.343157 -3.381809 -0.694615 38 1 0 -1.067721 1.334347 -1.263670 39 1 0 -2.718098 0.171423 -2.524742 40 1 0 -5.976001 -1.370113 0.872774 41 1 0 -5.106200 -0.186373 -3.168924 42 1 0 -3.783643 1.870497 2.347732 43 1 0 3.092394 -1.056866 3.208857 44 1 0 -3.189179 4.403581 -0.905257 45 1 0 5.064196 -0.543761 2.339115 46 1 0 3.253759 -0.528300 -1.558774 47 1 0 7.242956 -0.014363 1.340706 48 1 0 5.451038 0.005824 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429375 0.000000 3 F 8.750131 4.687463 0.000000 4 O 4.497767 4.261840 6.304155 0.000000 5 N 4.899473 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382419 8.719637 3.123593 4.944934 7 N 5.805566 4.562165 6.340284 2.859903 1.361115 8 N 6.986666 4.557358 5.835105 4.799820 2.196682 9 N 9.349198 12.933471 15.822796 9.619205 11.440641 10 C 3.769817 2.880166 5.669352 1.412243 2.464642 11 C 2.837344 3.123786 6.377932 2.386870 3.823047 12 C 3.503010 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116152 6.372170 2.818341 5.004320 15 C 1.755700 4.177098 7.841742 2.980808 4.315715 16 C 5.210293 1.357025 3.592764 3.735873 3.312813 17 C 6.203444 3.617764 3.615005 2.755163 3.620339 18 C 2.543061 6.291493 9.970670 4.342701 5.732599 19 C 6.532942 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143447 4.581883 21 C 5.764500 3.431606 5.731834 4.208827 1.345646 22 C 1.710367 6.014729 10.140985 5.030340 5.800764 23 C 7.480963 3.594937 1.344189 4.997546 4.859016 24 C 3.975581 7.679318 11.131292 5.174389 6.776417 25 C 6.931897 5.058047 6.174834 4.064901 2.089891 26 C 4.687793 8.733945 12.415675 6.486536 7.792109 27 C 4.985243 8.162277 11.110584 5.013120 7.062014 28 C 6.062704 10.024893 13.530485 7.443835 8.885683 29 C 6.297772 9.529342 12.338096 6.195725 8.250421 30 C 6.763713 10.391685 13.503833 7.325975 9.099295 31 C 8.182423 11.784291 14.765695 8.563811 10.369757 32 H 2.792861 2.384889 6.102435 3.303288 4.044395 33 H 3.169872 3.894487 7.417945 2.544594 2.078347 34 H 3.160427 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960861 6.900046 2.520125 5.199034 36 H 4.846362 3.915134 5.432134 3.124314 5.125777 37 H 3.965020 4.651465 7.072127 3.841187 5.918626 38 H 5.097751 4.559303 6.329154 0.973979 2.528317 39 H 6.397151 4.495188 4.500338 2.338651 3.879222 40 H 6.953983 2.578815 2.611448 5.840575 5.016807 41 H 8.319659 5.198074 2.599244 4.766020 5.401243 42 H 5.637974 2.992643 5.760307 4.855214 2.130683 43 H 2.443893 6.818690 11.099032 6.059818 6.589664 44 H 7.884478 6.060910 6.605079 4.668808 3.130904 45 H 4.405024 8.662645 12.625254 6.917844 7.887917 46 H 4.927960 7.580415 10.212323 4.181764 6.528931 47 H 6.755946 10.860356 14.509671 8.450678 9.721897 48 H 7.127423 10.038498 12.483602 6.421105 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124619 2.269315 0.000000 9 N 7.620521 11.151118 13.294950 0.000000 10 C 3.259564 2.981925 4.402399 10.471787 0.000000 11 C 2.489891 4.477503 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608398 10.608491 1.545997 13 C 4.680508 3.328911 4.134720 11.886442 1.529507 14 C 2.976530 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945003 6.490368 8.878695 2.539505 16 C 5.548851 4.139131 4.254147 12.994203 2.566535 17 C 5.484109 3.630431 4.466700 12.256822 2.548548 18 C 1.377976 6.117401 7.906082 6.863422 4.428364 19 C 6.873100 5.025342 4.696990 14.280728 3.858749 20 C 6.819290 4.602780 4.891162 13.600072 3.841613 21 C 6.177105 2.211265 1.325379 12.734225 3.512920 22 C 2.318875 6.444841 7.936816 7.764959 4.747964 23 C 7.395708 5.194957 4.979759 14.531235 4.325176 24 C 2.452690 6.938219 8.890379 5.399667 5.567482 25 C 6.593960 1.327923 1.355644 12.343231 4.069023 26 C 3.742660 7.995539 9.862985 4.835584 6.807064 27 C 2.837468 6.983489 9.106368 4.835961 5.722285 28 C 4.879082 8.940579 10.899103 3.515387 7.935323 29 C 4.221964 8.044151 10.216739 3.514515 7.022738 30 C 5.079098 8.969968 11.069658 2.592845 8.037584 31 C 6.469244 10.143348 12.273351 1.169492 9.363379 32 H 3.324360 4.945860 5.916978 10.938205 2.137570 33 H 3.112325 2.718751 4.223326 9.656665 2.161821 34 H 4.066684 3.309073 3.924190 11.201121 2.202358 35 H 2.752088 5.345903 7.080551 9.272812 2.816387 36 H 4.023640 5.499849 6.754233 11.014936 2.759758 37 H 3.183554 6.416972 7.837751 10.016546 3.494627 38 H 3.848434 2.036526 4.123273 9.901558 1.933712 39 H 5.242453 3.559053 4.831380 11.546933 2.716156 40 H 7.614865 5.836248 5.196492 15.126064 4.719998 41 H 7.550353 5.200564 5.515509 13.995630 4.713466 42 H 6.480413 3.238616 2.156087 13.286297 3.897754 43 H 3.361932 7.264602 8.658352 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603886 4.910093 45 H 4.100911 8.245057 9.945227 5.638849 7.038400 46 H 2.461076 6.383275 8.545294 5.654534 5.008265 47 H 5.844816 9.812745 11.704407 3.497500 8.886342 48 H 4.853849 8.324538 10.557084 3.495641 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821075 4.502922 17 C 3.561694 3.647741 1.396625 3.591210 4.895333 18 C 3.667859 4.465206 5.896817 4.266644 2.218644 19 C 4.455972 4.380378 2.452261 4.841727 5.842333 20 C 4.741378 4.805370 2.441106 4.652813 6.155533 21 C 4.798638 2.532084 3.406116 5.983011 5.410080 22 C 3.907408 4.485213 6.150298 4.791931 2.435333 23 C 5.077821 5.074119 2.795738 5.164313 6.528290 24 C 4.932439 5.641506 7.049992 5.295448 3.580022 25 C 5.598200 3.472840 4.017869 6.504814 6.180399 26 C 6.160021 6.687686 8.310162 6.611718 4.721861 27 C 5.227074 6.045965 7.132040 5.283661 4.131784 28 C 7.355680 7.865603 9.434815 7.672053 5.972257 29 C 6.590779 7.325847 8.410815 6.556582 5.516017 30 C 7.549347 8.154532 9.488187 7.656226 6.312984 31 C 8.920782 9.492496 10.793677 8.952397 7.719251 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055706 35 H 2.162059 4.182804 3.502146 1.090987 2.748555 36 H 2.167795 4.228196 2.671637 1.092982 3.441528 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769157 3.741906 39 H 3.744029 3.893872 2.131677 3.594078 4.909497 40 H 5.173008 5.056529 3.427959 5.629085 6.493676 41 H 5.621571 5.718152 3.426278 5.354444 7.007223 42 H 4.941384 2.866116 3.708876 6.203373 5.552294 43 H 4.942714 5.336983 7.144180 5.843054 3.495843 44 H 6.458162 4.456027 4.813054 7.234660 7.034376 45 H 6.337544 6.752515 8.532560 6.954212 4.842839 46 H 4.582209 5.547839 6.332996 4.472196 3.733398 47 H 8.292695 8.715639 10.397205 8.667906 6.866067 48 H 7.060907 7.837644 8.700743 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656581 6.785495 0.000000 19 C 1.385041 2.785725 8.014984 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402179 4.127079 6.925044 4.114159 4.741237 22 C 6.649481 7.239784 1.376703 8.010835 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941664 7.779531 1.463878 9.287671 9.147628 25 C 4.567276 4.128197 7.414641 5.156693 4.759675 26 C 9.123957 9.107423 2.503356 10.490195 10.477674 27 C 8.196582 7.623555 2.482292 9.483076 8.981795 28 C 10.336068 10.121240 3.772442 11.691518 11.500135 29 C 9.523928 8.803143 3.759314 10.793064 10.149174 30 C 10.524844 9.993386 4.270598 11.838412 11.359654 31 C 11.873967 11.218398 5.693939 13.172099 12.572921 32 H 2.772142 3.861168 4.307451 4.003848 4.835293 33 H 4.134294 4.466960 3.699688 5.457696 5.719004 34 H 2.952221 4.199314 4.727007 4.237123 5.201556 35 H 4.537918 3.777422 4.084501 5.554211 4.932916 36 H 3.347709 2.967053 5.334133 4.131290 3.813446 37 H 4.555256 4.597713 4.284874 5.519658 5.551035 38 H 3.973700 2.853282 4.934940 5.020691 4.165386 39 H 3.352964 1.084760 6.559281 3.870448 2.148366 40 H 2.153575 3.868422 8.680664 1.082753 3.412947 41 H 3.841406 2.165386 8.883593 3.402247 1.083672 42 H 3.308110 4.620541 7.162069 3.951150 5.121073 43 H 7.562644 8.271636 2.221467 8.915853 9.539948 44 H 5.448611 4.657841 8.147897 5.913471 5.173049 45 H 9.206933 9.459356 2.733614 10.582668 10.810434 46 H 7.470136 6.706973 2.674757 8.704423 8.043695 47 H 11.248079 11.131769 4.647516 12.615416 12.512340 48 H 9.895694 8.926849 4.628933 11.105560 10.232336 21 22 23 24 25 21 C 0.000000 22 C 6.830808 0.000000 23 C 4.712827 8.830780 0.000000 24 C 8.028583 2.531804 9.800420 0.000000 25 C 2.088026 7.664165 5.218724 8.242007 0.000000 26 C 8.987559 3.009861 11.079728 1.404599 9.261151 27 C 8.382603 3.777857 9.803305 1.404067 8.287913 28 C 10.113120 4.392558 12.197019 2.426399 10.192309 29 C 9.577637 4.954253 11.044894 2.426748 9.312879 30 C 10.390032 5.209883 12.190094 2.806823 10.223485 31 C 11.663823 6.608801 13.463980 4.230176 11.362840 32 H 4.769411 4.220689 4.865254 5.680620 5.927812 33 H 3.261387 3.777096 6.106423 4.772552 3.893306 34 H 2.650042 4.435319 5.188732 6.037722 4.135321 35 H 6.311303 4.899386 5.688740 4.866805 6.504461 36 H 5.949550 5.809695 4.298549 6.363707 6.447207 37 H 6.865287 4.714208 5.933412 5.295506 7.529831 38 H 3.739933 5.586811 5.063412 5.680981 3.226327 39 H 4.611070 7.203528 3.373340 7.386078 4.187528 40 H 4.581872 8.530301 2.162904 10.014671 5.867548 41 H 5.565230 9.384222 2.144960 9.807364 5.254034 42 H 1.081382 6.873661 4.810210 8.374306 3.149098 43 H 7.545307 1.080707 9.798954 2.938017 8.440659 44 H 3.132591 8.506058 5.763970 8.849603 1.081014 45 H 8.994397 2.702581 11.292853 2.164344 9.474668 46 H 7.864779 4.051359 8.926027 2.148192 7.686678 47 H 10.907944 5.048917 13.172279 3.409713 11.036759 48 H 10.014724 5.899606 11.226382 3.410428 9.560365 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747314 5.237170 6.895186 6.474836 7.219713 34 H 6.980731 6.633863 8.245592 7.953587 8.685525 35 H 6.244847 4.596407 7.173157 5.787541 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527731 5.374587 7.590569 6.620293 7.638483 38 H 6.927988 5.496029 7.831785 6.592594 7.692371 39 H 8.742094 7.057054 9.650020 8.146836 9.392451 40 H 11.161123 10.312302 12.409130 11.648439 12.641550 41 H 11.164481 9.507734 12.112964 10.597576 11.862538 42 H 9.276588 8.867998 10.477279 10.116441 10.869425 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867911 8.764581 10.700654 9.687768 10.624680 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546098 3.311395 0.000000 34 H 10.061590 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287665 4.715514 0.000000 36 H 9.943784 2.496120 4.740909 4.513021 1.773172 37 H 8.929327 2.486957 4.912022 4.842225 1.770630 38 H 8.879531 4.030813 2.561973 3.493696 3.465355 39 H 10.550920 4.311969 4.500811 4.652671 3.455727 40 H 14.000648 4.536968 6.138537 4.707767 6.437374 41 H 13.013017 5.810917 6.567351 6.204280 5.485099 42 H 12.187174 4.674191 3.655985 2.544574 6.692952 43 H 6.607744 5.156987 4.584954 5.190193 5.964521 44 H 11.681459 6.870158 4.781392 5.187326 7.118439 45 H 4.579974 6.829734 5.822016 6.887405 6.744418 46 H 4.593712 5.575038 4.867193 6.222738 3.671465 47 H 2.674480 8.946549 7.720761 9.032049 8.214302 48 H 2.673213 8.048995 7.046302 8.555532 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805304 0.000000 39 H 3.119405 4.649211 2.380428 0.000000 40 H 4.944735 6.183248 5.997474 4.953119 0.000000 41 H 4.480635 6.246566 4.717191 2.499204 4.300363 42 H 6.157283 6.977073 4.550375 5.269085 4.181326 43 H 6.856003 5.696093 6.559569 8.254978 9.369695 44 H 7.140078 8.291954 3.748232 4.555855 6.653067 45 H 8.034755 6.818908 7.355798 9.205037 11.167764 46 H 5.409737 4.671948 4.715054 6.089809 9.581730 47 H 9.745106 8.545838 8.813011 10.686384 13.296535 48 H 7.740611 6.970141 6.780676 8.170966 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423568 7.522690 0.000000 44 H 5.465055 4.165554 9.284426 0.000000 45 H 11.571654 9.171313 2.215340 10.154819 0.000000 46 H 8.520470 8.398812 4.799555 8.140146 4.297844 47 H 13.147928 11.231772 4.669472 11.549547 2.454400 48 H 10.575703 10.629444 6.335625 9.837689 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926834323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2453 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1460 486. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000384 -0.000003925 -0.000002057 2 9 -0.000000219 -0.000003015 -0.000001975 3 9 0.000000272 0.000001962 -0.000002429 4 8 0.000000128 0.000001744 0.000000677 5 7 -0.000000140 -0.000001436 0.000003161 6 7 -0.000000061 -0.000000166 -0.000001183 7 7 -0.000000288 0.000000133 0.000004335 8 7 -0.000000285 -0.000001446 0.000005128 9 7 0.000000243 0.000003344 0.000002388 10 6 0.000000040 0.000000025 -0.000000235 11 6 0.000000107 -0.000000512 -0.000002344 12 6 -0.000000166 -0.000001820 0.000001353 13 6 0.000000128 0.000000534 -0.000000959 14 6 0.000000294 0.000001505 -0.000003789 15 6 -0.000000036 -0.000001557 -0.000001893 16 6 -0.000000031 -0.000000995 -0.000001702 17 6 0.000000263 0.000002607 -0.000000575 18 6 -0.000000072 -0.000001408 -0.000000897 19 6 0.000000022 -0.000000571 -0.000002227 20 6 0.000000327 0.000003120 -0.000001094 21 6 -0.000000466 -0.000002811 0.000003341 22 6 -0.000000261 -0.000003852 -0.000001205 23 6 0.000000236 0.000001527 -0.000001959 24 6 -0.000000012 -0.000000479 -0.000000163 25 6 -0.000000236 0.000000035 0.000005485 26 6 -0.000000135 -0.000001725 0.000000235 27 6 0.000000180 0.000001729 0.000000098 28 6 -0.000000108 -0.000000743 0.000000796 29 6 0.000000325 0.000002726 0.000000841 30 6 0.000000138 0.000001512 0.000001134 31 6 -0.000000061 0.000002384 0.000001940 32 1 -0.000000019 -0.000001730 -0.000003201 33 1 -0.000000262 -0.000002007 0.000001976 34 1 -0.000000328 -0.000003392 0.000000536 35 1 0.000000362 0.000002732 -0.000002984 36 1 0.000000340 0.000002100 -0.000004205 37 1 0.000000300 0.000001068 -0.000005290 38 1 0.000000073 0.000001924 0.000002166 39 1 0.000000354 0.000003847 0.000000057 40 1 -0.000000050 -0.000001815 -0.000002877 41 1 0.000000473 0.000004717 -0.000000846 42 1 -0.000000488 -0.000004045 0.000002640 43 1 -0.000000384 -0.000004993 -0.000001053 44 1 -0.000000159 0.000001232 0.000006777 45 1 -0.000000323 -0.000003460 0.000000050 46 1 0.000000239 0.000002674 -0.000000193 47 1 -0.000000222 -0.000001720 0.000001216 48 1 0.000000351 0.000004438 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000036 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= 3.82D-11 DEPred=-2.63D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00233 0.00312 0.00491 0.00536 Eigenvalues --- 0.00729 0.00997 0.01323 0.01401 0.01545 Eigenvalues --- 0.01624 0.01804 0.01908 0.02030 0.02042 Eigenvalues --- 0.02112 0.02121 0.02128 0.02156 0.02171 Eigenvalues --- 0.02173 0.02193 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02265 0.02275 0.02352 Eigenvalues --- 0.02421 0.02464 0.02686 0.02823 0.03890 Eigenvalues --- 0.04340 0.04954 0.05149 0.05364 0.05621 Eigenvalues --- 0.05630 0.05671 0.05963 0.06508 0.06859 Eigenvalues --- 0.07743 0.07888 0.08357 0.09252 0.12731 Eigenvalues --- 0.14502 0.15294 0.15775 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16020 0.16058 0.16127 0.16391 0.17369 Eigenvalues --- 0.17768 0.19071 0.19435 0.20939 0.21991 Eigenvalues --- 0.22475 0.22817 0.23160 0.23529 0.23848 Eigenvalues --- 0.24037 0.24488 0.24590 0.24887 0.24978 Eigenvalues --- 0.25068 0.25422 0.25918 0.26232 0.27135 Eigenvalues --- 0.27374 0.28358 0.29322 0.30153 0.31002 Eigenvalues --- 0.32251 0.33007 0.33668 0.34089 0.34327 Eigenvalues --- 0.34489 0.34564 0.34595 0.34877 0.35235 Eigenvalues --- 0.35335 0.35377 0.35392 0.35535 0.35612 Eigenvalues --- 0.35634 0.35708 0.35908 0.35993 0.36465 Eigenvalues --- 0.36814 0.41328 0.41609 0.42034 0.42312 Eigenvalues --- 0.42689 0.43389 0.45113 0.45325 0.45998 Eigenvalues --- 0.46212 0.46702 0.47015 0.47349 0.47427 Eigenvalues --- 0.47957 0.48420 0.49100 0.49983 0.51048 Eigenvalues --- 0.52207 0.53044 0.54767 0.55139 0.59002 Eigenvalues --- 0.62973 0.64683 1.22081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.19798503D-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= 1.42741406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 -0.00000 0.00000 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D102 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D105 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.924532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455932 2.590366 2 9 0 -3.561581 -1.046951 1.719172 3 9 0 -6.947928 -0.992631 -1.521508 4 8 0 -0.807799 0.398216 -1.194839 5 7 0 -2.256839 1.996804 0.866955 6 7 0 1.600806 -1.023286 0.196116 7 7 0 -2.030688 2.790711 -0.215266 8 7 0 -3.938347 3.410139 0.846308 9 7 0 8.794326 0.587301 -1.735624 10 6 0 -1.523859 -0.145792 -0.105921 11 6 0 -0.842226 -1.500986 0.250494 12 6 0 -1.428115 0.829449 1.089842 13 6 0 -2.985929 -0.386778 -0.484957 14 6 0 -0.760060 -2.410774 -0.970468 15 6 0 0.517372 -1.309112 0.858000 16 6 0 -3.939322 -0.824078 0.434977 17 6 0 -3.439378 -0.163219 -1.786866 18 6 0 2.690226 -0.895023 1.030101 19 6 0 -5.271881 -1.034890 0.121637 20 6 0 -4.766069 -0.362096 -2.155135 21 6 0 -3.400030 2.371756 1.469689 22 6 0 2.418204 -1.093292 2.365019 23 6 0 -5.660564 -0.795972 -1.188551 24 6 0 3.998458 -0.576512 0.455629 25 6 0 -3.068485 3.618072 -0.172453 26 6 0 5.138327 -0.426438 1.262521 27 6 0 4.131983 -0.414891 -0.932698 28 6 0 6.369665 -0.127671 0.707279 29 6 0 5.358967 -0.116127 -1.500429 30 6 0 6.491019 0.029980 -0.683476 31 6 0 7.755528 0.336211 -1.260688 32 1 0 -1.480881 -1.969965 1.007520 33 1 0 -0.388196 1.150041 1.199666 34 1 0 -1.755136 0.369007 2.022899 35 1 0 -0.120134 -1.965622 -1.733743 36 1 0 -1.752180 -2.572918 -1.399440 37 1 0 -0.343158 -3.381809 -0.694608 38 1 0 -1.067719 1.334347 -1.263664 39 1 0 -2.718088 0.171421 -2.524741 40 1 0 -5.976005 -1.370112 0.872763 41 1 0 -5.106187 -0.186375 -3.168933 42 1 0 -3.783652 1.870495 2.347732 43 1 0 3.092398 -1.056865 3.208857 44 1 0 -3.189177 4.403585 -0.905251 45 1 0 5.064200 -0.543763 2.339112 46 1 0 3.253755 -0.528297 -1.558774 47 1 0 7.242959 -0.014366 1.340698 48 1 0 5.451033 0.005824 -2.574540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429386 0.000000 3 F 8.750137 4.687463 0.000000 4 O 4.497762 4.261841 6.304154 0.000000 5 N 4.899472 3.419514 6.053743 2.984325 0.000000 6 N 2.573565 5.382425 8.719634 3.123588 4.944936 7 N 5.805563 4.562164 6.340284 2.859905 1.361115 8 N 6.986666 4.557357 5.835110 4.799822 2.196682 9 N 9.349198 12.933477 15.822787 9.619199 11.440645 10 C 3.769815 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123789 6.377932 2.386869 3.823048 12 C 3.503009 2.910088 6.372399 2.406350 1.448855 13 C 4.964631 2.371790 4.139919 2.421652 2.835613 14 C 3.988469 4.116151 6.372165 2.818341 5.004320 15 C 1.755700 4.177105 7.841743 2.980805 4.315716 16 C 5.210299 1.357026 3.592764 3.735872 3.312813 17 C 6.203443 3.617765 3.615005 2.755161 3.620341 18 C 2.543062 6.291501 9.970669 4.342696 5.732602 19 C 6.532950 2.340383 2.347519 4.869798 4.340179 20 C 7.367199 4.114617 2.357874 4.143445 4.581885 21 C 5.764502 3.431604 5.731836 4.208828 1.345646 22 C 1.710367 6.014740 10.140989 5.030336 5.800769 23 C 7.480968 3.594937 1.344189 4.997544 4.859017 24 C 3.975581 7.679326 11.131289 5.174384 6.776421 25 C 6.931895 5.058046 6.174837 4.064904 2.089892 26 C 4.687793 8.733954 12.415673 6.486531 7.792114 27 C 4.985243 8.162282 11.110577 5.013114 7.062016 28 C 6.062704 10.024902 13.530482 7.443830 8.885689 29 C 6.297772 9.529346 12.338086 6.195720 8.250423 30 C 6.763713 10.391692 13.503826 7.325970 9.099299 31 C 8.182423 11.784297 14.765686 8.563805 10.369760 32 H 2.792861 2.384893 6.102440 3.303287 4.044394 33 H 3.169867 3.894488 7.417945 2.544594 2.078348 34 H 3.160429 2.315261 6.432882 3.354421 2.058552 35 H 4.442503 4.960860 6.900038 2.520125 5.199034 36 H 4.846363 3.915130 5.432127 3.124317 5.125777 37 H 3.965022 4.651466 7.072123 3.841187 5.918626 38 H 5.097746 4.559302 6.329152 0.973979 2.528318 39 H 6.397148 4.495188 4.500338 2.338649 3.879224 40 H 6.953993 2.578815 2.611448 5.840575 5.016807 41 H 8.319659 5.198074 2.599244 4.766018 5.401245 42 H 5.637977 2.992640 5.760308 4.855215 2.130683 43 H 2.443894 6.818702 11.099038 6.059814 6.589669 44 H 7.884475 6.060910 6.605083 4.668811 3.130904 45 H 4.405025 8.662657 12.625256 6.917840 7.887924 46 H 4.927960 7.580418 10.212313 4.181758 6.528932 47 H 6.755946 10.860366 14.509669 8.450673 9.721903 48 H 7.127423 10.038501 12.483590 6.421100 8.672899 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620521 11.151118 13.294952 0.000000 10 C 3.259563 2.981926 4.402401 10.471786 0.000000 11 C 2.489891 4.477504 5.836105 10.058267 1.558271 12 C 3.661384 2.431656 3.608399 10.608495 1.545998 13 C 4.680507 3.328912 4.134724 11.886438 1.529507 14 C 2.976529 5.407428 6.876425 10.042918 2.541845 15 C 1.301389 4.945004 6.490370 8.878695 2.539504 16 C 5.548852 4.139130 4.254149 12.994202 2.566535 17 C 5.484103 3.630432 4.466706 12.256811 2.548547 18 C 1.377976 6.117402 7.906086 6.863422 4.428364 19 C 6.873101 5.025342 4.696993 14.280725 3.858750 20 C 6.819284 4.602781 4.891169 13.600060 3.841613 21 C 6.177108 2.211265 1.325379 12.734230 3.512921 22 C 2.318875 6.444842 7.936821 7.764959 4.747964 23 C 7.395705 5.194957 4.979764 14.531227 4.325176 24 C 2.452690 6.938220 8.890382 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343231 4.069025 26 C 3.742660 7.995541 9.862990 4.835584 6.807064 27 C 2.837468 6.983489 9.106369 4.835961 5.722283 28 C 4.879082 8.940581 10.899108 3.515386 7.935323 29 C 4.221964 8.044151 10.216740 3.514515 7.022737 30 C 5.079098 8.969969 11.069661 2.592845 8.037583 31 C 6.469244 10.143348 12.273353 1.169492 9.363378 32 H 3.324360 4.945860 5.916980 10.938204 2.137570 33 H 3.112329 2.718751 4.223326 9.656672 2.161821 34 H 4.066689 3.309073 3.924190 11.201129 2.202358 35 H 2.752088 5.345905 7.080552 9.272811 2.816386 36 H 4.023639 5.499850 6.754234 11.014935 2.759758 37 H 3.183554 6.416973 7.837753 10.016545 3.494627 38 H 3.848430 2.036528 4.123275 9.901553 1.933712 39 H 5.242445 3.559056 4.831387 11.546918 2.716155 40 H 7.614867 5.836247 5.196494 15.126064 4.719998 41 H 7.550346 5.200566 5.515516 13.995613 4.713466 42 H 6.480417 3.238616 2.156087 13.286305 3.897754 43 H 3.361932 7.264604 8.658358 7.724193 5.755662 44 H 7.321740 2.102269 2.148522 12.603883 4.910095 45 H 4.100911 8.245059 9.945234 5.638849 7.038401 46 H 2.461076 6.383273 8.545294 5.654534 5.008262 47 H 5.844816 9.812747 11.704412 3.497500 8.886342 48 H 4.853849 8.324537 10.557084 3.495640 7.400418 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047421 0.000000 15 C 1.501462 2.900364 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821072 4.502925 17 C 3.561693 3.647741 1.396625 3.591205 4.895330 18 C 3.667859 4.465210 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841723 5.842336 20 C 4.741378 4.805371 2.441106 4.652808 6.155531 21 C 4.798639 2.532084 3.406117 5.983010 5.410083 22 C 3.907408 4.485217 6.150299 4.791930 2.435333 23 C 5.077822 5.074120 2.795738 5.164308 6.528290 24 C 4.932439 5.641510 7.049991 5.295447 3.580022 25 C 5.598202 3.472840 4.017872 6.504816 6.180400 26 C 6.160021 6.687692 8.310162 6.611716 4.721861 27 C 5.227074 6.045969 7.132036 5.283660 4.131784 28 C 7.355679 7.865609 9.434814 7.672052 5.972257 29 C 6.590778 7.325851 8.410810 6.556581 5.516017 30 C 7.549346 8.154537 9.488184 7.656225 6.312984 31 C 8.920781 9.492501 10.793673 8.952396 7.719250 32 H 1.095860 2.801120 2.645588 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055710 35 H 2.162059 4.182805 3.502142 1.090987 2.748555 36 H 2.167795 4.228196 2.671633 1.092982 3.441527 37 H 2.163280 4.700647 3.999801 1.092161 2.728952 38 H 3.222209 2.433885 2.692245 3.769157 3.741904 39 H 3.744027 3.893872 2.131677 3.594074 4.909493 40 H 5.173010 5.056530 3.427959 5.629082 6.493680 41 H 5.621569 5.718153 3.426278 5.354439 7.007221 42 H 4.941384 2.866116 3.708877 6.203372 5.552297 43 H 4.942714 5.336988 7.144183 5.843053 3.495843 44 H 6.458164 4.456028 4.813058 7.234662 7.034377 45 H 6.337544 6.752521 8.532561 6.954211 4.842839 46 H 4.582208 5.547841 6.332991 4.472195 3.733398 47 H 8.292695 8.715645 10.397204 8.667904 6.866067 48 H 7.060906 7.837647 8.700737 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656584 6.785491 0.000000 19 C 1.385041 2.785725 8.014987 0.000000 20 C 2.757828 1.391144 8.125642 2.427383 0.000000 21 C 3.402179 4.127081 6.925049 4.114159 4.741240 22 C 6.649487 7.239783 1.376703 8.010842 8.519402 23 C 2.366285 2.385796 8.641059 1.387353 1.386598 24 C 7.941667 7.779525 1.463878 9.287672 9.147622 25 C 4.567277 4.128202 7.414642 5.156694 4.759680 26 C 9.123960 9.107418 2.503356 10.490198 10.477669 27 C 8.196581 7.623546 2.482292 9.483074 8.981785 28 C 10.336071 10.121233 3.772442 11.691520 11.500128 29 C 9.523927 8.803133 3.759314 10.793061 10.149162 30 C 10.524845 9.993377 4.270598 11.838411 11.359644 31 C 11.873966 11.218388 5.693939 13.172097 12.572910 32 H 2.772146 3.861170 4.307452 4.003853 4.835296 33 H 4.134294 4.466960 3.699692 5.457697 5.719004 34 H 2.952222 4.199315 4.727014 4.237124 5.201557 35 H 4.537914 3.777414 4.084500 5.554205 4.932907 36 H 3.347703 2.967050 5.334133 4.131283 3.813441 37 H 4.555255 4.597709 4.284874 5.519656 5.551031 38 H 3.973699 2.853280 4.934936 5.020689 4.165384 39 H 3.352964 1.084760 6.559273 3.870448 2.148366 40 H 2.153575 3.868422 8.680669 1.082753 3.412947 41 H 3.841407 2.165386 8.883587 3.402247 1.083672 42 H 3.308109 4.620542 7.162076 3.951150 5.121075 43 H 7.562651 8.271636 2.221467 8.915861 9.539948 44 H 5.448613 4.657847 8.147896 5.913473 5.173056 45 H 9.206938 9.459352 2.733614 10.582673 10.810432 46 H 7.470133 6.706962 2.674757 8.704418 8.043683 47 H 11.248083 11.131763 4.647516 12.615419 12.512334 48 H 9.895691 8.926837 4.628933 11.105555 10.232323 21 22 23 24 25 21 C 0.000000 22 C 6.830815 0.000000 23 C 4.712829 8.830784 0.000000 24 C 8.028588 2.531804 9.800418 0.000000 25 C 2.088026 7.664168 5.218727 8.242008 0.000000 26 C 8.987566 3.009861 11.079726 1.404598 9.261153 27 C 8.382606 3.777857 9.803298 1.404067 8.287913 28 C 10.113128 4.392558 12.197016 2.426399 10.192311 29 C 9.577640 4.954253 11.044886 2.426747 9.312879 30 C 10.390038 5.209883 12.190088 2.806823 10.223485 31 C 11.663828 6.608801 13.463973 4.230176 11.362840 32 H 4.769410 4.220690 4.865258 5.680620 5.927813 33 H 3.261387 3.777099 6.106423 4.772558 3.893306 34 H 2.650042 4.435328 5.188733 6.037730 4.135321 35 H 6.311303 4.899385 5.688732 4.866804 6.504462 36 H 5.949547 5.809694 4.298543 6.363706 6.447209 37 H 6.865287 4.714207 5.933408 5.295505 7.529833 38 H 3.739934 5.586808 5.063410 5.680977 3.226330 39 H 4.611073 7.203523 3.373340 7.386068 4.187534 40 H 4.581871 8.530311 2.162904 10.014675 5.867549 41 H 5.565233 9.384220 2.144960 9.807355 5.254040 42 H 1.081382 6.873671 4.810212 8.374313 3.149098 43 H 7.545315 1.080707 9.798959 2.938018 8.440662 44 H 3.132591 8.506059 5.763974 8.849602 1.081014 45 H 8.994406 2.702581 11.292855 2.164344 9.474671 46 H 7.864780 4.051359 8.926018 2.148192 7.686676 47 H 10.907953 5.048918 13.172278 3.409713 11.036761 48 H 10.014726 5.899606 11.226372 3.410428 9.560363 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138970 8.069403 7.517316 8.391092 33 H 5.747320 5.237176 6.895193 6.474842 7.219720 34 H 6.980740 6.633869 8.245601 7.953594 8.685532 35 H 6.244846 4.596406 7.173155 5.787540 6.985187 36 H 7.692366 6.284768 8.739673 7.524257 8.673985 37 H 6.527729 5.374587 7.590567 6.620292 7.638482 38 H 6.927985 5.496024 7.831781 6.592589 7.692367 39 H 8.742084 7.057041 9.650009 8.146823 9.392439 40 H 11.161129 10.312301 12.409134 11.648438 12.641551 41 H 11.164473 9.507721 12.112954 10.597561 11.862524 42 H 9.276598 8.868003 10.477289 10.116446 10.869433 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867911 8.764579 10.700654 9.687765 10.624678 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546105 3.311392 0.000000 34 H 10.061598 2.564566 1.776585 0.000000 35 H 8.218776 3.060420 4.287668 4.715515 0.000000 36 H 9.943782 2.496119 4.740910 4.513018 1.773172 37 H 8.929325 2.486957 4.912023 4.842225 1.770630 38 H 8.879526 4.030813 2.561974 3.493697 3.465355 39 H 10.550906 4.311970 4.500811 4.652671 3.455719 40 H 14.000648 4.536973 6.138538 4.707768 6.437369 41 H 13.013002 5.810920 6.567351 6.204282 5.485089 42 H 12.187181 4.674190 3.655985 2.544574 6.692950 43 H 6.607744 5.156987 4.584956 5.190202 5.964521 44 H 11.681457 6.870160 4.781392 5.187326 7.118442 45 H 4.579974 6.829734 5.822022 6.887415 6.744416 46 H 4.593712 5.575038 4.867198 6.222743 3.671464 47 H 2.674480 8.946550 7.720768 9.032058 8.214300 48 H 2.673212 8.048995 7.046308 8.555537 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805303 0.000000 39 H 3.119403 4.649207 2.380426 0.000000 40 H 4.944729 6.183246 5.997473 4.953119 0.000000 41 H 4.480630 6.246561 4.717188 2.499203 4.300363 42 H 6.157279 6.977071 4.550376 5.269086 4.181325 43 H 6.856002 5.696091 6.559567 8.254974 9.369706 44 H 7.140082 8.291957 3.748235 4.555862 6.653068 45 H 8.034754 6.818906 7.355795 9.205029 11.167773 46 H 5.409737 4.671948 4.715048 6.089795 9.581727 47 H 9.745105 8.545836 8.813007 10.686374 13.296541 48 H 7.740610 6.970140 6.780671 8.170951 12.014753 41 42 43 44 45 41 H 0.000000 42 H 6.034352 0.000000 43 H 10.423567 7.522701 0.000000 44 H 5.465063 4.165554 9.284427 0.000000 45 H 11.571649 9.171325 2.215340 10.154820 0.000000 46 H 8.520455 8.398815 4.799555 8.140143 4.297844 47 H 13.147918 11.231783 4.669473 11.549547 2.454400 48 H 10.575686 10.629447 6.335626 9.837685 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935726 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8925546308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1460 486. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000247 -0.000004355 -0.000002073 2 9 -0.000000167 -0.000003019 -0.000002035 3 9 0.000000266 0.000001959 -0.000002418 4 8 0.000000149 0.000001940 0.000000697 5 7 -0.000000336 -0.000001636 0.000002836 6 7 0.000000047 -0.000000348 -0.000001211 7 7 -0.000000099 0.000000336 0.000004332 8 7 -0.000000484 -0.000001778 0.000004971 9 7 0.000000216 0.000003285 0.000002394 10 6 0.000000016 0.000000026 -0.000000289 11 6 0.000000072 -0.000000458 -0.000002319 12 6 -0.000000241 -0.000001964 0.000001250 13 6 0.000000076 0.000000601 -0.000000833 14 6 0.000000289 0.000001445 -0.000003787 15 6 -0.000000116 -0.000001177 -0.000001815 16 6 0.000000004 -0.000000977 -0.000001654 17 6 0.000000194 0.000002621 -0.000000659 18 6 -0.000000002 -0.000001589 -0.000000865 19 6 -0.000000010 -0.000000572 -0.000002263 20 6 0.000000341 0.000003107 -0.000001065 21 6 -0.000000333 -0.000002452 0.000003754 22 6 -0.000000319 -0.000003478 -0.000001231 23 6 0.000000242 0.000001523 -0.000001957 24 6 -0.000000034 -0.000000532 -0.000000145 25 6 -0.000000041 -0.000000036 0.000005561 26 6 -0.000000258 -0.000001736 0.000000221 27 6 0.000000124 0.000001719 0.000000185 28 6 -0.000000131 -0.000000777 0.000000974 29 6 0.000000163 0.000002711 0.000000743 30 6 0.000000082 0.000001454 0.000001165 31 6 0.000000227 0.000002557 0.000001822 32 1 -0.000000051 -0.000001751 -0.000003186 33 1 -0.000000268 -0.000001948 0.000001953 34 1 -0.000000342 -0.000003396 0.000000523 35 1 0.000000366 0.000002740 -0.000002989 36 1 0.000000368 0.000002091 -0.000004194 37 1 0.000000310 0.000001058 -0.000005292 38 1 0.000000103 0.000001920 0.000002170 39 1 0.000000333 0.000003827 0.000000073 40 1 -0.000000048 -0.000001814 -0.000002878 41 1 0.000000466 0.000004718 -0.000000853 42 1 -0.000000483 -0.000004041 0.000002648 43 1 -0.000000415 -0.000004950 -0.000001060 44 1 -0.000000170 0.000001201 0.000006771 45 1 -0.000000309 -0.000003452 0.000000038 46 1 0.000000259 0.000002672 -0.000000199 47 1 -0.000000180 -0.000001715 0.000001224 48 1 0.000000371 0.000004442 0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000036 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -2.14D-11 DEPred=-2.92D-12 R= 7.31D+00 Trust test= 7.31D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00143 0.00231 0.00314 0.00490 0.00540 Eigenvalues --- 0.00725 0.00997 0.01324 0.01402 0.01545 Eigenvalues --- 0.01628 0.01804 0.01907 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02128 0.02156 0.02171 Eigenvalues --- 0.02173 0.02193 0.02207 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02265 0.02275 0.02352 Eigenvalues --- 0.02422 0.02464 0.02682 0.02826 0.03898 Eigenvalues --- 0.04375 0.04954 0.05144 0.05376 0.05626 Eigenvalues --- 0.05633 0.05672 0.05965 0.06511 0.06875 Eigenvalues --- 0.07761 0.07885 0.08360 0.09255 0.12732 Eigenvalues --- 0.14499 0.15300 0.15768 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16020 0.16058 0.16126 0.16391 0.17364 Eigenvalues --- 0.17749 0.19068 0.19438 0.20945 0.21990 Eigenvalues --- 0.22474 0.22820 0.23164 0.23529 0.23856 Eigenvalues --- 0.24049 0.24496 0.24585 0.24895 0.24979 Eigenvalues --- 0.25076 0.25433 0.25926 0.26239 0.27148 Eigenvalues --- 0.27365 0.28362 0.29371 0.30184 0.31025 Eigenvalues --- 0.32242 0.33011 0.33667 0.34086 0.34328 Eigenvalues --- 0.34487 0.34564 0.34595 0.34877 0.35240 Eigenvalues --- 0.35335 0.35377 0.35392 0.35536 0.35613 Eigenvalues --- 0.35633 0.35706 0.35910 0.35994 0.36431 Eigenvalues --- 0.36826 0.41306 0.41602 0.42085 0.42314 Eigenvalues --- 0.42683 0.43379 0.45087 0.45326 0.45992 Eigenvalues --- 0.46238 0.46701 0.47009 0.47337 0.47428 Eigenvalues --- 0.47963 0.48428 0.49100 0.49974 0.51002 Eigenvalues --- 0.52215 0.53041 0.54744 0.55134 0.59064 Eigenvalues --- 0.62948 0.64562 1.22054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.40633720D-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= 1.42604585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26728 A6 1.95068 0.00000 0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 -0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89961 -0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A44 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08206 0.00000 0.00000 0.00000 0.00000 2.08206 A47 2.19992 -0.00000 0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A74 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A75 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 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D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.174620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455938 2.590361 2 9 0 -3.561573 -1.046954 1.719174 3 9 0 -6.947934 -0.992629 -1.521493 4 8 0 -0.807802 0.398216 -1.194846 5 7 0 -2.256835 1.996804 0.866951 6 7 0 1.600806 -1.023287 0.196113 7 7 0 -2.030687 2.790711 -0.215271 8 7 0 -3.938345 3.410137 0.846305 9 7 0 8.794329 0.587302 -1.735615 10 6 0 -1.523859 -0.145792 -0.105926 11 6 0 -0.842226 -1.500987 0.250488 12 6 0 -1.428111 0.829448 1.089836 13 6 0 -2.985931 -0.386777 -0.484957 14 6 0 -0.760058 -2.410773 -0.970475 15 6 0 0.517372 -1.309113 0.857996 16 6 0 -3.939320 -0.824078 0.434980 17 6 0 -3.439385 -0.163217 -1.786864 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121645 20 6 0 -4.766077 -0.362094 -2.155128 21 6 0 -3.400025 2.371757 1.469688 22 6 0 2.418201 -1.093292 2.365017 23 6 0 -5.660568 -0.795971 -1.188541 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618069 -0.172457 26 6 0 5.138325 -0.426437 1.262524 27 6 0 4.131986 -0.414891 -0.932697 28 6 0 6.369664 -0.127669 0.707285 29 6 0 5.358970 -0.116127 -1.500425 30 6 0 6.491020 0.029981 -0.683471 31 6 0 7.755531 0.336213 -1.260680 32 1 0 -1.480881 -1.969966 1.007513 33 1 0 -0.388192 1.150041 1.199657 34 1 0 -1.755130 0.369007 2.022895 35 1 0 -0.120133 -1.965621 -1.733749 36 1 0 -1.752179 -2.572917 -1.399448 37 1 0 -0.343157 -3.381809 -0.694615 38 1 0 -1.067721 1.334347 -1.263669 39 1 0 -2.718097 0.171424 -2.524742 40 1 0 -5.976001 -1.370113 0.872773 41 1 0 -5.106199 -0.186372 -3.168924 42 1 0 -3.783644 1.870497 2.347733 43 1 0 3.092394 -1.056864 3.208857 44 1 0 -3.189180 4.403580 -0.905257 45 1 0 5.064196 -0.543762 2.339115 46 1 0 3.253759 -0.528299 -1.558774 47 1 0 7.242957 -0.014364 1.340705 48 1 0 5.451038 0.005824 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429376 0.000000 3 F 8.750132 4.687463 0.000000 4 O 4.497767 4.261841 6.304155 0.000000 5 N 4.899472 3.419516 6.053741 2.984324 0.000000 6 N 2.573565 5.382419 8.719637 3.123593 4.944935 7 N 5.805566 4.562166 6.340283 2.859903 1.361115 8 N 6.986666 4.557359 5.835104 4.799820 2.196682 9 N 9.349198 12.933471 15.822796 9.619205 11.440642 10 C 3.769817 2.880167 5.669352 1.412243 2.464642 11 C 2.837344 3.123786 6.377932 2.386870 3.823047 12 C 3.503009 2.910088 6.372397 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116151 6.372170 2.818341 5.004320 15 C 1.755700 4.177098 7.841742 2.980808 4.315715 16 C 5.210293 1.357025 3.592764 3.735873 3.312813 17 C 6.203444 3.617765 3.615005 2.755163 3.620338 18 C 2.543061 6.291493 9.970670 4.342700 5.732600 19 C 6.532942 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143447 4.581883 21 C 5.764500 3.431607 5.731834 4.208827 1.345646 22 C 1.710367 6.014729 10.140985 5.030340 5.800764 23 C 7.480963 3.594937 1.344189 4.997546 4.859016 24 C 3.975581 7.679318 11.131292 5.174389 6.776418 25 C 6.931897 5.058048 6.174833 4.064901 2.089891 26 C 4.687793 8.733945 12.415675 6.486536 7.792110 27 C 4.985242 8.162277 11.110584 5.013119 7.062014 28 C 6.062704 10.024893 13.530485 7.443835 8.885684 29 C 6.297772 9.529342 12.338095 6.195725 8.250421 30 C 6.763713 10.391686 13.503833 7.325975 9.099296 31 C 8.182423 11.784291 14.765694 8.563810 10.369757 32 H 2.792861 2.384888 6.102436 3.303288 4.044395 33 H 3.169871 3.894487 7.417945 2.544594 2.078347 34 H 3.160427 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960861 6.900046 2.520125 5.199034 36 H 4.846362 3.915134 5.432134 3.124315 5.125777 37 H 3.965020 4.651465 7.072127 3.841187 5.918626 38 H 5.097750 4.559303 6.329154 0.973979 2.528316 39 H 6.397151 4.495188 4.500338 2.338651 3.879222 40 H 6.953984 2.578815 2.611448 5.840576 5.016808 41 H 8.319659 5.198074 2.599244 4.766020 5.401242 42 H 5.637974 2.992645 5.760307 4.855215 2.130683 43 H 2.443894 6.818690 11.099032 6.059817 6.589664 44 H 7.884477 6.060911 6.605078 4.668807 3.130904 45 H 4.405024 8.662646 12.625254 6.917844 7.887918 46 H 4.927960 7.580415 10.212322 4.181764 6.528931 47 H 6.755946 10.860357 14.509671 8.450678 9.721897 48 H 7.127423 10.038498 12.483601 6.421105 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151118 13.294950 0.000000 10 C 3.259564 2.981925 4.402399 10.471787 0.000000 11 C 2.489891 4.477503 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608398 10.608491 1.545997 13 C 4.680508 3.328911 4.134720 11.886442 1.529507 14 C 2.976529 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945003 6.490368 8.878695 2.539505 16 C 5.548851 4.139131 4.254147 12.994202 2.566535 17 C 5.484109 3.630430 4.466699 12.256821 2.548548 18 C 1.377976 6.117402 7.906083 6.863422 4.428364 19 C 6.873100 5.025343 4.696990 14.280727 3.858750 20 C 6.819290 4.602779 4.891162 13.600072 3.841613 21 C 6.177106 2.211265 1.325379 12.734226 3.512921 22 C 2.318875 6.444840 7.936816 7.764959 4.747963 23 C 7.395708 5.194957 4.979758 14.531235 4.325176 24 C 2.452690 6.938219 8.890380 5.399667 5.567482 25 C 6.593961 1.327923 1.355644 12.343231 4.069023 26 C 3.742660 7.995539 9.862986 4.835584 6.807063 27 C 2.837468 6.983489 9.106368 4.835961 5.722285 28 C 4.879081 8.940579 10.899104 3.515387 7.935323 29 C 4.221964 8.044151 10.216739 3.514515 7.022738 30 C 5.079098 8.969968 11.069658 2.592845 8.037583 31 C 6.469244 10.143348 12.273351 1.169492 9.363379 32 H 3.324360 4.945860 5.916978 10.938205 2.137569 33 H 3.112326 2.718751 4.223326 9.656666 2.161821 34 H 4.066685 3.309073 3.924190 11.201122 2.202358 35 H 2.752088 5.345903 7.080551 9.272812 2.816387 36 H 4.023639 5.499849 6.754233 11.014936 2.759758 37 H 3.183554 6.416972 7.837751 10.016545 3.494627 38 H 3.848434 2.036526 4.123273 9.901558 1.933712 39 H 5.242453 3.559053 4.831380 11.546932 2.716156 40 H 7.614865 5.836249 5.196493 15.126064 4.719998 41 H 7.550353 5.200564 5.515508 13.995629 4.713466 42 H 6.480414 3.238616 2.156087 13.286298 3.897754 43 H 3.361932 7.264602 8.658352 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603886 4.910093 45 H 4.100911 8.245057 9.945228 5.638849 7.038400 46 H 2.461076 6.383275 8.545294 5.654534 5.008265 47 H 5.844816 9.812745 11.704408 3.497500 8.886342 48 H 4.853849 8.324538 10.557084 3.495641 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821074 4.502922 17 C 3.561694 3.647741 1.396625 3.591210 4.895333 18 C 3.667859 4.465206 5.896818 4.266644 2.218644 19 C 4.455972 4.380378 2.452261 4.841727 5.842333 20 C 4.741379 4.805370 2.441106 4.652813 6.155533 21 C 4.798639 2.532084 3.406116 5.983011 5.410080 22 C 3.907408 4.485213 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164313 6.528290 24 C 4.932439 5.641506 7.049992 5.295448 3.580022 25 C 5.598200 3.472840 4.017869 6.504814 6.180398 26 C 6.160021 6.687687 8.310162 6.611717 4.721861 27 C 5.227074 6.045965 7.132040 5.283660 4.131784 28 C 7.355680 7.865604 9.434815 7.672053 5.972257 29 C 6.590779 7.325848 8.410815 6.556582 5.516017 30 C 7.549347 8.154533 9.488187 7.656226 6.312984 31 C 8.920782 9.492496 10.793677 8.952397 7.719250 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055707 35 H 2.162059 4.182804 3.502146 1.090987 2.748555 36 H 2.167795 4.228196 2.671637 1.092982 3.441527 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769157 3.741906 39 H 3.744029 3.893872 2.131677 3.594079 4.909497 40 H 5.173009 5.056529 3.427959 5.629085 6.493676 41 H 5.621571 5.718152 3.426278 5.354445 7.007223 42 H 4.941384 2.866116 3.708876 6.203374 5.552294 43 H 4.942714 5.336983 7.144180 5.843054 3.495843 44 H 6.458162 4.456027 4.813054 7.234660 7.034376 45 H 6.337544 6.752515 8.532560 6.954212 4.842839 46 H 4.582209 5.547839 6.332996 4.472195 3.733398 47 H 8.292695 8.715639 10.397205 8.667905 6.866067 48 H 7.060907 7.837645 8.700742 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785495 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402179 4.127078 6.925045 4.114160 4.741237 22 C 6.649481 7.239784 1.376703 8.010836 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941664 7.779531 1.463878 9.287671 9.147628 25 C 4.567276 4.128196 7.414641 5.156693 4.759674 26 C 9.123957 9.107423 2.503355 10.490195 10.477674 27 C 8.196582 7.623555 2.482292 9.483076 8.981795 28 C 10.336068 10.121240 3.772442 11.691518 11.500134 29 C 9.523927 8.803143 3.759314 10.793064 10.149173 30 C 10.524844 9.993385 4.270598 11.838412 11.359654 31 C 11.873966 11.218397 5.693939 13.172099 12.572920 32 H 2.772142 3.861168 4.307451 4.003849 4.835293 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952221 4.199314 4.727008 4.237122 5.201555 35 H 4.537918 3.777422 4.084501 5.554211 4.932916 36 H 3.347708 2.967054 5.334133 4.131289 3.813446 37 H 4.555256 4.597713 4.284874 5.519658 5.551036 38 H 3.973700 2.853282 4.934940 5.020691 4.165386 39 H 3.352964 1.084760 6.559281 3.870448 2.148366 40 H 2.153575 3.868422 8.680664 1.082753 3.412947 41 H 3.841407 2.165386 8.883593 3.402247 1.083672 42 H 3.308110 4.620541 7.162070 3.951150 5.121073 43 H 7.562644 8.271636 2.221467 8.915854 9.539948 44 H 5.448611 4.657840 8.147897 5.913471 5.173049 45 H 9.206933 9.459356 2.733614 10.582668 10.810434 46 H 7.470136 6.706973 2.674757 8.704422 8.043695 47 H 11.248079 11.131768 4.647516 12.615416 12.512340 48 H 9.895693 8.926848 4.628933 11.105560 10.232336 21 22 23 24 25 21 C 0.000000 22 C 6.830808 0.000000 23 C 4.712827 8.830781 0.000000 24 C 8.028584 2.531804 9.800420 0.000000 25 C 2.088026 7.664165 5.218723 8.242008 0.000000 26 C 8.987559 3.009860 11.079727 1.404598 9.261152 27 C 8.382604 3.777857 9.803305 1.404067 8.287913 28 C 10.113121 4.392558 12.197019 2.426399 10.192309 29 C 9.577637 4.954253 11.044894 2.426748 9.312879 30 C 10.390033 5.209883 12.190094 2.806823 10.223485 31 C 11.663823 6.608801 13.463980 4.230176 11.362840 32 H 4.769411 4.220690 4.865254 5.680620 5.927812 33 H 3.261387 3.777096 6.106423 4.772553 3.893306 34 H 2.650042 4.435320 5.188731 6.037723 4.135320 35 H 6.311303 4.899386 5.688739 4.866805 6.504460 36 H 5.949550 5.809695 4.298549 6.363707 6.447207 37 H 6.865288 4.714208 5.933412 5.295505 7.529831 38 H 3.739933 5.586811 5.063412 5.680981 3.226327 39 H 4.611070 7.203528 3.373340 7.386078 4.187527 40 H 4.581873 8.530302 2.162904 10.014671 5.867548 41 H 5.565229 9.384221 2.144960 9.807364 5.254033 42 H 1.081383 6.873662 4.810211 8.374307 3.149098 43 H 7.545307 1.080707 9.798955 2.938017 8.440658 44 H 3.132591 8.506058 5.763970 8.849603 1.081014 45 H 8.994398 2.702581 11.292853 2.164344 9.474668 46 H 7.864779 4.051359 8.926026 2.148192 7.686678 47 H 10.907945 5.048917 13.172279 3.409713 11.036759 48 H 10.014724 5.899605 11.226381 3.410428 9.560364 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747315 5.237171 6.895187 6.474837 7.219714 34 H 6.980732 6.633864 8.245593 7.953588 8.685526 35 H 6.244847 4.596407 7.173157 5.787541 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527730 5.374587 7.590568 6.620292 7.638483 38 H 6.927988 5.496029 7.831785 6.592594 7.692371 39 H 8.742093 7.057054 9.650019 8.146836 9.392451 40 H 11.161123 10.312302 12.409130 11.648439 12.641550 41 H 11.164481 9.507733 12.112963 10.597575 11.862537 42 H 9.276589 8.867999 10.477280 10.116442 10.869426 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867911 8.764581 10.700655 9.687768 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546099 3.311394 0.000000 34 H 10.061591 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287666 4.715514 0.000000 36 H 9.943784 2.496119 4.740909 4.513020 1.773172 37 H 8.929326 2.486957 4.912022 4.842225 1.770630 38 H 8.879530 4.030813 2.561973 3.493696 3.465355 39 H 10.550919 4.311969 4.500811 4.652671 3.455727 40 H 14.000648 4.536968 6.138537 4.707767 6.437374 41 H 13.013016 5.810918 6.567350 6.204280 5.485099 42 H 12.187175 4.674191 3.655985 2.544574 6.692952 43 H 6.607743 5.156987 4.584953 5.190193 5.964522 44 H 11.681459 6.870158 4.781392 5.187326 7.118439 45 H 4.579974 6.829734 5.822016 6.887406 6.744418 46 H 4.593712 5.575038 4.867194 6.222739 3.671464 47 H 2.674480 8.946549 7.720762 9.032050 8.214302 48 H 2.673212 8.048995 7.046303 8.555532 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805304 0.000000 39 H 3.119406 4.649212 2.380428 0.000000 40 H 4.944735 6.183248 5.997474 4.953119 0.000000 41 H 4.480636 6.246567 4.717190 2.499203 4.300363 42 H 6.157283 6.977073 4.550375 5.269084 4.181326 43 H 6.856003 5.696093 6.559569 8.254978 9.369696 44 H 7.140078 8.291954 3.748231 4.555854 6.653067 45 H 8.034755 6.818907 7.355798 9.205036 11.167765 46 H 5.409737 4.671947 4.715054 6.089809 9.581729 47 H 9.745106 8.545837 8.813011 10.686384 13.296535 48 H 7.740611 6.970140 6.780676 8.170965 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423568 7.522691 0.000000 44 H 5.465054 4.165554 9.284425 0.000000 45 H 11.571654 9.171314 2.215340 10.154820 0.000000 46 H 8.520469 8.398813 4.799555 8.140146 4.297844 47 H 13.147927 11.231773 4.669472 11.549547 2.454400 48 H 10.575702 10.629444 6.335625 9.837688 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926916842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3209 604. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3357 2800. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000410 -0.000003907 -0.000002007 2 9 -0.000000229 -0.000003007 -0.000002014 3 9 0.000000328 0.000001970 -0.000002410 4 8 0.000000130 0.000001709 0.000000668 5 7 -0.000000027 -0.000001427 0.000003100 6 7 0.000000039 -0.000000143 -0.000001164 7 7 -0.000000394 0.000000262 0.000004270 8 7 -0.000000279 -0.000001473 0.000005186 9 7 0.000000262 0.000003352 0.000002379 10 6 0.000000117 0.000000075 -0.000000260 11 6 0.000000138 -0.000000569 -0.000002363 12 6 -0.000000150 -0.000001885 0.000001378 13 6 0.000000176 0.000000542 -0.000000924 14 6 0.000000290 0.000001504 -0.000003796 15 6 -0.000000033 -0.000001566 -0.000001876 16 6 -0.000000086 -0.000001046 -0.000001537 17 6 0.000000149 0.000002622 -0.000000731 18 6 -0.000000035 -0.000001380 -0.000000936 19 6 0.000000000 -0.000000561 -0.000002282 20 6 0.000000323 0.000003106 -0.000001039 21 6 -0.000000681 -0.000002732 0.000003393 22 6 -0.000000230 -0.000003856 -0.000001293 23 6 0.000000233 0.000001536 -0.000001996 24 6 -0.000000033 -0.000000486 -0.000000119 25 6 -0.000000063 -0.000000079 0.000005441 26 6 -0.000000285 -0.000001750 0.000000180 27 6 0.000000151 0.000001711 0.000000214 28 6 -0.000000143 -0.000000766 0.000000999 29 6 0.000000177 0.000002705 0.000000744 30 6 0.000000119 0.000001514 0.000001110 31 6 0.000000093 0.000002413 0.000001879 32 1 -0.000000049 -0.000001733 -0.000003186 33 1 -0.000000239 -0.000001998 0.000001974 34 1 -0.000000348 -0.000003402 0.000000556 35 1 0.000000366 0.000002741 -0.000002985 36 1 0.000000324 0.000002103 -0.000004207 37 1 0.000000299 0.000001072 -0.000005285 38 1 0.000000061 0.000001948 0.000002177 39 1 0.000000386 0.000003853 0.000000065 40 1 -0.000000040 -0.000001813 -0.000002875 41 1 0.000000481 0.000004715 -0.000000833 42 1 -0.000000473 -0.000004062 0.000002644 43 1 -0.000000406 -0.000005002 -0.000001055 44 1 -0.000000175 0.000001230 0.000006792 45 1 -0.000000292 -0.000003452 0.000000026 46 1 0.000000268 0.000002681 -0.000000203 47 1 -0.000000179 -0.000001712 0.000001215 48 1 0.000000372 0.000004445 0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006792 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000041 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= -2.32D-11 DEPred=-3.17D-12 R= 7.31D+00 Trust test= 7.31D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00143 0.00233 0.00313 0.00491 0.00538 Eigenvalues --- 0.00729 0.00997 0.01324 0.01401 0.01546 Eigenvalues --- 0.01625 0.01804 0.01909 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02128 0.02156 0.02171 Eigenvalues --- 0.02173 0.02193 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02275 0.02352 Eigenvalues --- 0.02419 0.02464 0.02725 0.02825 0.03892 Eigenvalues --- 0.04383 0.04954 0.05148 0.05378 0.05628 Eigenvalues --- 0.05637 0.05672 0.05969 0.06527 0.06864 Eigenvalues --- 0.07757 0.07882 0.08363 0.09251 0.12727 Eigenvalues --- 0.14499 0.15300 0.15758 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16020 0.16057 0.16125 0.16391 0.17388 Eigenvalues --- 0.17786 0.19069 0.19439 0.20950 0.21987 Eigenvalues --- 0.22473 0.22816 0.23163 0.23525 0.23848 Eigenvalues --- 0.24059 0.24504 0.24590 0.24892 0.24980 Eigenvalues --- 0.25073 0.25448 0.25926 0.26245 0.27132 Eigenvalues --- 0.27369 0.28365 0.29327 0.30170 0.31049 Eigenvalues --- 0.32243 0.33015 0.33655 0.34077 0.34332 Eigenvalues --- 0.34488 0.34566 0.34599 0.34876 0.35236 Eigenvalues --- 0.35334 0.35378 0.35392 0.35538 0.35614 Eigenvalues --- 0.35633 0.35706 0.35915 0.35994 0.36424 Eigenvalues --- 0.36821 0.41308 0.41596 0.42082 0.42314 Eigenvalues --- 0.42694 0.43389 0.45044 0.45334 0.45990 Eigenvalues --- 0.46221 0.46700 0.47006 0.47340 0.47439 Eigenvalues --- 0.47981 0.48425 0.49088 0.49968 0.50943 Eigenvalues --- 0.52211 0.53052 0.54715 0.55129 0.59099 Eigenvalues --- 0.62939 0.64514 1.22030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.64709840D-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= 1.42686087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.250649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455932 2.590365 2 9 0 -3.561579 -1.046953 1.719173 3 9 0 -6.947929 -0.992629 -1.521504 4 8 0 -0.807799 0.398216 -1.194841 5 7 0 -2.256838 1.996804 0.866954 6 7 0 1.600806 -1.023287 0.196115 7 7 0 -2.030688 2.790711 -0.215267 8 7 0 -3.938347 3.410139 0.846306 9 7 0 8.794326 0.587302 -1.735622 10 6 0 -1.523859 -0.145792 -0.105922 11 6 0 -0.842225 -1.500987 0.250492 12 6 0 -1.428114 0.829448 1.089841 13 6 0 -2.985929 -0.386778 -0.484957 14 6 0 -0.760060 -2.410774 -0.970470 15 6 0 0.517373 -1.309112 0.857999 16 6 0 -3.939322 -0.824078 0.434978 17 6 0 -3.439380 -0.163218 -1.786865 18 6 0 2.690226 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121639 20 6 0 -4.766070 -0.362095 -2.155133 21 6 0 -3.400029 2.371756 1.469688 22 6 0 2.418204 -1.093292 2.365018 23 6 0 -5.660564 -0.795971 -1.188548 24 6 0 3.998458 -0.576512 0.455629 25 6 0 -3.068484 3.618071 -0.172455 26 6 0 5.138326 -0.426437 1.262521 27 6 0 4.131984 -0.414891 -0.932698 28 6 0 6.369665 -0.127670 0.707281 29 6 0 5.358968 -0.116127 -1.500428 30 6 0 6.491019 0.029981 -0.683475 31 6 0 7.755529 0.336212 -1.260686 32 1 0 -1.480881 -1.969965 1.007519 33 1 0 -0.388195 1.150041 1.199665 34 1 0 -1.755135 0.369007 2.022898 35 1 0 -0.120134 -1.965622 -1.733744 36 1 0 -1.752180 -2.572917 -1.399442 37 1 0 -0.343159 -3.381810 -0.694609 38 1 0 -1.067720 1.334346 -1.263665 39 1 0 -2.718090 0.171422 -2.524741 40 1 0 -5.976004 -1.370112 0.872765 41 1 0 -5.106189 -0.186374 -3.168930 42 1 0 -3.783651 1.870495 2.347731 43 1 0 3.092398 -1.056866 3.208857 44 1 0 -3.189177 4.403584 -0.905253 45 1 0 5.064199 -0.543763 2.339112 46 1 0 3.253756 -0.528298 -1.558774 47 1 0 7.242958 -0.014365 1.340700 48 1 0 5.451034 0.005824 -2.574540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429383 0.000000 3 F 8.750136 4.687463 0.000000 4 O 4.497762 4.261841 6.304154 0.000000 5 N 4.899471 3.419515 6.053742 2.984325 0.000000 6 N 2.573565 5.382424 8.719635 3.123589 4.944936 7 N 5.805563 4.562165 6.340283 2.859904 1.361115 8 N 6.986666 4.557358 5.835108 4.799821 2.196682 9 N 9.349198 12.933476 15.822789 9.619200 11.440644 10 C 3.769815 2.880168 5.669352 1.412243 2.464643 11 C 2.837344 3.123788 6.377932 2.386869 3.823048 12 C 3.503008 2.910089 6.372398 2.406350 1.448855 13 C 4.964630 2.371791 4.139919 2.421653 2.835613 14 C 3.988469 4.116151 6.372166 2.818341 5.004320 15 C 1.755700 4.177104 7.841743 2.980805 4.315716 16 C 5.210298 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620340 18 C 2.543062 6.291500 9.970669 4.342696 5.732602 19 C 6.532948 2.340383 2.347519 4.869799 4.340178 20 C 7.367198 4.114617 2.357873 4.143446 4.581884 21 C 5.764501 3.431605 5.731833 4.208827 1.345646 22 C 1.710367 6.014738 10.140988 5.030337 5.800768 23 C 7.480966 3.594937 1.344188 4.997545 4.859016 24 C 3.975581 7.679324 11.131289 5.174385 6.776420 25 C 6.931895 5.058047 6.174835 4.064903 2.089891 26 C 4.687793 8.733952 12.415673 6.486531 7.792113 27 C 4.985242 8.162281 11.110578 5.013115 7.062015 28 C 6.062704 10.024900 13.530482 7.443831 8.885687 29 C 6.297772 9.529346 12.338088 6.195720 8.250422 30 C 6.763713 10.391691 13.503827 7.325970 9.099298 31 C 8.182423 11.784296 14.765687 8.563806 10.369759 32 H 2.792861 2.384892 6.102439 3.303287 4.044394 33 H 3.169867 3.894488 7.417945 2.544595 2.078348 34 H 3.160429 2.315260 6.432881 3.354421 2.058552 35 H 4.442504 4.960860 6.900039 2.520125 5.199034 36 H 4.846363 3.915131 5.432128 3.124316 5.125776 37 H 3.965022 4.651466 7.072124 3.841187 5.918626 38 H 5.097746 4.559303 6.329152 0.973979 2.528317 39 H 6.397148 4.495188 4.500338 2.338649 3.879223 40 H 6.953991 2.578815 2.611448 5.840575 5.016808 41 H 8.319659 5.198074 2.599243 4.766019 5.401244 42 H 5.637977 2.992641 5.760306 4.855215 2.130683 43 H 2.443894 6.818700 11.099037 6.059815 6.589668 44 H 7.884475 6.060911 6.605082 4.668810 3.130904 45 H 4.405024 8.662654 12.625255 6.917840 7.887922 46 H 4.927960 7.580418 10.212315 4.181759 6.528931 47 H 6.755946 10.860364 14.509669 8.450674 9.721901 48 H 7.127423 10.038501 12.483592 6.421100 8.672898 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620521 11.151117 13.294951 0.000000 10 C 3.259563 2.981926 4.402401 10.471786 0.000000 11 C 2.489891 4.477504 5.836105 10.058267 1.558271 12 C 3.661383 2.431656 3.608399 10.608494 1.545998 13 C 4.680507 3.328912 4.134723 11.886438 1.529507 14 C 2.976530 5.407427 6.876424 10.042918 2.541845 15 C 1.301390 4.945004 6.490370 8.878695 2.539504 16 C 5.548852 4.139131 4.254149 12.994202 2.566536 17 C 5.484104 3.630432 4.466704 12.256813 2.548548 18 C 1.377976 6.117402 7.906085 6.863421 4.428363 19 C 6.873101 5.025342 4.696992 14.280725 3.858750 20 C 6.819286 4.602780 4.891166 13.600062 3.841613 21 C 6.177108 2.211265 1.325379 12.734229 3.512921 22 C 2.318875 6.444842 7.936820 7.764959 4.747964 23 C 7.395706 5.194956 4.979762 14.531228 4.325176 24 C 2.452690 6.938219 8.890382 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343230 4.069024 26 C 3.742659 7.995540 9.862989 4.835584 6.807063 27 C 2.837468 6.983488 9.106368 4.835961 5.722283 28 C 4.879081 8.940580 10.899107 3.515387 7.935322 29 C 4.221964 8.044150 10.216740 3.514515 7.022737 30 C 5.079098 8.969968 11.069660 2.592845 8.037582 31 C 6.469244 10.143348 12.273352 1.169492 9.363378 32 H 3.324360 4.945860 5.916980 10.938205 2.137569 33 H 3.112329 2.718752 4.223326 9.656670 2.161821 34 H 4.066689 3.309073 3.924190 11.201128 2.202358 35 H 2.752088 5.345904 7.080552 9.272811 2.816386 36 H 4.023640 5.499850 6.754233 11.014936 2.759757 37 H 3.183555 6.416972 7.837753 10.016546 3.494627 38 H 3.848431 2.036527 4.123274 9.901554 1.933712 39 H 5.242447 3.559054 4.831384 11.546921 2.716155 40 H 7.614867 5.836248 5.196494 15.126064 4.719998 41 H 7.550347 5.200564 5.515513 13.995617 4.713466 42 H 6.480416 3.238616 2.156087 13.286303 3.897754 43 H 3.361932 7.264604 8.658357 7.724193 5.755661 44 H 7.321739 2.102269 2.148522 12.603883 4.910095 45 H 4.100911 8.245058 9.945232 5.638849 7.038400 46 H 2.461076 6.383273 8.545293 5.654534 5.008263 47 H 5.844816 9.812746 11.704411 3.497500 8.886342 48 H 4.853849 8.324537 10.557083 3.495641 7.400418 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501462 2.900364 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821072 4.502924 17 C 3.561693 3.647741 1.396625 3.591206 4.895331 18 C 3.667859 4.465209 5.896817 4.266644 2.218644 19 C 4.455974 4.380379 2.452261 4.841724 5.842335 20 C 4.741378 4.805370 2.441106 4.652809 6.155532 21 C 4.798639 2.532084 3.406116 5.983010 5.410083 22 C 3.907407 4.485217 6.150299 4.791930 2.435333 23 C 5.077822 5.074119 2.795738 5.164309 6.528290 24 C 4.932439 5.641509 7.049991 5.295448 3.580022 25 C 5.598202 3.472840 4.017871 6.504815 6.180400 26 C 6.160021 6.687690 8.310161 6.611717 4.721860 27 C 5.227074 6.045968 7.132037 5.283660 4.131784 28 C 7.355679 7.865607 9.434814 7.672052 5.972256 29 C 6.590778 7.325850 8.410811 6.556581 5.516016 30 C 7.549346 8.154536 9.488185 7.656226 6.312984 31 C 8.920781 9.492500 10.793674 8.952397 7.719250 32 H 1.095860 2.801121 2.645588 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186546 2.642768 34 H 2.733442 1.090663 2.894029 4.204475 3.055710 35 H 2.162059 4.182805 3.502142 1.090987 2.748555 36 H 2.167795 4.228195 2.671633 1.092982 3.441527 37 H 2.163280 4.700647 3.999801 1.092161 2.728952 38 H 3.222209 2.433884 2.692245 3.769157 3.741904 39 H 3.744027 3.893872 2.131677 3.594075 4.909494 40 H 5.173010 5.056530 3.427959 5.629082 6.493680 41 H 5.621570 5.718152 3.426278 5.354440 7.007221 42 H 4.941384 2.866116 3.708876 6.203372 5.552297 43 H 4.942714 5.336987 7.144182 5.843053 3.495843 44 H 6.458164 4.456028 4.813057 7.234662 7.034377 45 H 6.337544 6.752519 8.532560 6.954211 4.842839 46 H 4.582208 5.547841 6.332992 4.472196 3.733398 47 H 8.292695 8.715643 10.397204 8.667905 6.866067 48 H 7.060906 7.837647 8.700738 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656583 6.785492 0.000000 19 C 1.385041 2.785725 8.014987 0.000000 20 C 2.757828 1.391144 8.125643 2.427383 0.000000 21 C 3.402178 4.127079 6.925049 4.114159 4.741237 22 C 6.649486 7.239783 1.376703 8.010841 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941666 7.779526 1.463878 9.287672 9.147623 25 C 4.567277 4.128200 7.414641 5.156694 4.759678 26 C 9.123959 9.107419 2.503355 10.490197 10.477670 27 C 8.196581 7.623548 2.482292 9.483074 8.981787 28 C 10.336070 10.121234 3.772442 11.691519 11.500129 29 C 9.523927 8.803135 3.759314 10.793062 10.149164 30 C 10.524845 9.993378 4.270598 11.838411 11.359646 31 C 11.873966 11.218390 5.693939 13.172098 12.572912 32 H 2.772145 3.861170 4.307452 4.003852 4.835295 33 H 4.134294 4.466961 3.699691 5.457696 5.719004 34 H 2.952221 4.199314 4.727013 4.237123 5.201556 35 H 4.537915 3.777416 4.084500 5.554206 4.932909 36 H 3.347704 2.967050 5.334133 4.131284 3.813442 37 H 4.555255 4.597710 4.284874 5.519656 5.551032 38 H 3.973699 2.853281 4.934937 5.020689 4.165384 39 H 3.352964 1.084760 6.559274 3.870448 2.148366 40 H 2.153575 3.868422 8.680668 1.082753 3.412947 41 H 3.841407 2.165386 8.883588 3.402247 1.083672 42 H 3.308108 4.620541 7.162075 3.951148 5.121073 43 H 7.562650 8.271636 2.221467 8.915860 9.539948 44 H 5.448613 4.657845 8.147896 5.913473 5.173053 45 H 9.206937 9.459353 2.733614 10.582672 10.810432 46 H 7.470134 6.706965 2.674757 8.704419 8.043686 47 H 11.248082 11.131764 4.647516 12.615418 12.512335 48 H 9.895691 8.926839 4.628932 11.105556 10.232325 21 22 23 24 25 21 C 0.000000 22 C 6.830814 0.000000 23 C 4.712827 8.830783 0.000000 24 C 8.028587 2.531804 9.800418 0.000000 25 C 2.088026 7.664167 5.218725 8.242008 0.000000 26 C 8.987565 3.009860 11.079726 1.404598 9.261152 27 C 8.382606 3.777857 9.803299 1.404067 8.287912 28 C 10.113126 4.392558 12.197016 2.426399 10.192309 29 C 9.577640 4.954253 11.044888 2.426747 9.312878 30 C 10.390037 5.209883 12.190089 2.806823 10.223484 31 C 11.663827 6.608801 13.463974 4.230176 11.362839 32 H 4.769410 4.220690 4.865257 5.680620 5.927813 33 H 3.261387 3.777098 6.106423 4.772557 3.893306 34 H 2.650042 4.435327 5.188732 6.037729 4.135321 35 H 6.311302 4.899385 5.688733 4.866804 6.504461 36 H 5.949547 5.809695 4.298544 6.363707 6.447208 37 H 6.865287 4.714208 5.933409 5.295505 7.529832 38 H 3.739934 5.586809 5.063410 5.680978 3.226329 39 H 4.611071 7.203524 3.373340 7.386070 4.187531 40 H 4.581871 8.530309 2.162904 10.014674 5.867549 41 H 5.565230 9.384220 2.144960 9.807357 5.254037 42 H 1.081383 6.873670 4.810210 8.374312 3.149098 43 H 7.545314 1.080707 9.798958 2.938017 8.440661 44 H 3.132591 8.506059 5.763973 8.849601 1.081014 45 H 8.994405 2.702581 11.292854 2.164344 9.474670 46 H 7.864779 4.051359 8.926020 2.148191 7.686675 47 H 10.907951 5.048917 13.172278 3.409713 11.036760 48 H 10.014725 5.899605 11.226373 3.410428 9.560362 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747319 5.237175 6.895191 6.474841 7.219719 34 H 6.980739 6.633869 8.245600 7.953593 8.685531 35 H 6.244846 4.596406 7.173156 5.787541 6.985187 36 H 7.692366 6.284768 8.739673 7.524257 8.673985 37 H 6.527730 5.374588 7.590568 6.620292 7.638483 38 H 6.927985 5.496024 7.831782 6.592590 7.692368 39 H 8.742086 7.057044 9.650011 8.146825 9.392441 40 H 11.161127 10.312301 12.409133 11.648438 12.641551 41 H 11.164475 9.507723 12.112955 10.597563 11.862527 42 H 9.276597 8.868003 10.477288 10.116445 10.869431 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867910 8.764579 10.700653 9.687765 10.624678 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546103 3.311392 0.000000 34 H 10.061597 2.564566 1.776585 0.000000 35 H 8.218777 3.060420 4.287668 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513019 1.773173 37 H 8.929326 2.486957 4.912023 4.842226 1.770630 38 H 8.879527 4.030812 2.561974 3.493697 3.465355 39 H 10.550909 4.311970 4.500811 4.652671 3.455720 40 H 14.000648 4.536972 6.138537 4.707767 6.437370 41 H 13.013005 5.810920 6.567351 6.204280 5.485092 42 H 12.187180 4.674190 3.655985 2.544574 6.692950 43 H 6.607743 5.156987 4.584956 5.190201 5.964521 44 H 11.681457 6.870160 4.781393 5.187326 7.118441 45 H 4.579974 6.829734 5.822020 6.887413 6.744417 46 H 4.593712 5.575038 4.867198 6.222742 3.671464 47 H 2.674480 8.946550 7.720766 9.032057 8.214301 48 H 2.673212 8.048995 7.046307 8.555537 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119404 4.649208 2.380426 0.000000 40 H 4.944730 6.183247 5.997473 4.953119 0.000000 41 H 4.480631 6.246562 4.717188 2.499203 4.300363 42 H 6.157279 6.977071 4.550375 5.269085 4.181324 43 H 6.856002 5.696092 6.559567 8.254974 9.369704 44 H 7.140080 8.291956 3.748234 4.555860 6.653068 45 H 8.034755 6.818907 7.355795 9.205030 11.167771 46 H 5.409737 4.671949 4.715049 6.089798 9.581728 47 H 9.745106 8.545837 8.813008 10.686376 13.296540 48 H 7.740611 6.970141 6.780672 8.170953 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423567 7.522700 0.000000 44 H 5.465060 4.165554 9.284427 0.000000 45 H 11.571649 9.171323 2.215340 10.154819 0.000000 46 H 8.520458 8.398814 4.799555 8.140143 4.297844 47 H 13.147920 11.231781 4.669472 11.549546 2.454400 48 H 10.575689 10.629447 6.335625 9.837685 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926105502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1349 250. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 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 -0.000000161 -0.000004352 -0.000002092 2 9 -0.000000190 -0.000003000 -0.000002105 3 9 0.000000165 0.000001947 -0.000002453 4 8 0.000000119 0.000001951 0.000000728 5 7 -0.000000466 -0.000001695 0.000003023 6 7 -0.000000052 -0.000000358 -0.000001289 7 7 -0.000000046 0.000000148 0.000004495 8 7 -0.000000462 -0.000001820 0.000004992 9 7 0.000000119 0.000003259 0.000002437 10 6 -0.000000102 0.000000008 -0.000000270 11 6 0.000000013 -0.000000445 -0.000002312 12 6 -0.000000274 -0.000001903 0.000001232 13 6 -0.000000036 0.000000548 -0.000000833 14 6 0.000000275 0.000001458 -0.000003784 15 6 -0.000000109 -0.000001175 -0.000001832 16 6 0.000000121 -0.000000922 -0.000001810 17 6 0.000000375 0.000002605 -0.000000420 18 6 -0.000000103 -0.000001629 -0.000000765 19 6 0.000000066 -0.000000567 -0.000002215 20 6 0.000000356 0.000003132 -0.000001156 21 6 -0.000000082 -0.000002486 0.000003579 22 6 -0.000000364 -0.000003484 -0.000001134 23 6 0.000000233 0.000001488 -0.000001832 24 6 -0.000000053 -0.000000533 -0.000000193 25 6 -0.000000224 0.000000166 0.000005509 26 6 -0.000000078 -0.000001706 0.000000286 27 6 0.000000158 0.000001741 0.000000052 28 6 -0.000000085 -0.000000759 0.000000871 29 6 0.000000224 0.000002720 0.000000774 30 6 0.000000022 0.000001432 0.000001236 31 6 0.000000315 0.000002583 0.000001788 32 1 -0.000000005 -0.000001750 -0.000003206 33 1 -0.000000283 -0.000001949 0.000001959 34 1 -0.000000314 -0.000003356 0.000000461 35 1 0.000000366 0.000002731 -0.000002992 36 1 0.000000396 0.000002094 -0.000004188 37 1 0.000000317 0.000001043 -0.000005297 38 1 0.000000130 0.000001909 0.000002135 39 1 0.000000319 0.000003827 0.000000059 40 1 -0.000000059 -0.000001813 -0.000002890 41 1 0.000000440 0.000004723 -0.000000895 42 1 -0.000000459 -0.000004010 0.000002597 43 1 -0.000000415 -0.000004950 -0.000001063 44 1 -0.000000170 0.000001220 0.000006752 45 1 -0.000000323 -0.000003458 0.000000071 46 1 0.000000236 0.000002667 -0.000000198 47 1 -0.000000215 -0.000001720 0.000001206 48 1 0.000000366 0.000004439 0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006752 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000042 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= 3.73D-11 DEPred=-3.25D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00314 0.00490 0.00541 Eigenvalues --- 0.00726 0.00997 0.01325 0.01401 0.01545 Eigenvalues --- 0.01629 0.01804 0.01908 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02128 0.02156 0.02171 Eigenvalues --- 0.02173 0.02193 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02275 0.02351 Eigenvalues --- 0.02421 0.02464 0.02718 0.02830 0.03897 Eigenvalues --- 0.04415 0.04954 0.05148 0.05388 0.05628 Eigenvalues --- 0.05647 0.05675 0.05970 0.06531 0.06879 Eigenvalues --- 0.07772 0.07875 0.08365 0.09256 0.12730 Eigenvalues --- 0.14489 0.15306 0.15751 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16020 0.16058 0.16125 0.16392 0.17361 Eigenvalues --- 0.17765 0.19066 0.19448 0.20954 0.21988 Eigenvalues --- 0.22474 0.22815 0.23165 0.23530 0.23860 Eigenvalues --- 0.24051 0.24495 0.24586 0.24891 0.24980 Eigenvalues --- 0.25070 0.25443 0.25932 0.26240 0.27148 Eigenvalues --- 0.27366 0.28371 0.29354 0.30190 0.31082 Eigenvalues --- 0.32234 0.33018 0.33672 0.34061 0.34329 Eigenvalues --- 0.34486 0.34566 0.34601 0.34876 0.35235 Eigenvalues --- 0.35339 0.35376 0.35394 0.35536 0.35614 Eigenvalues --- 0.35632 0.35707 0.35907 0.35991 0.36443 Eigenvalues --- 0.36794 0.41314 0.41613 0.42090 0.42319 Eigenvalues --- 0.42665 0.43372 0.45123 0.45319 0.46006 Eigenvalues --- 0.46330 0.46699 0.47018 0.47379 0.47431 Eigenvalues --- 0.47970 0.48426 0.49073 0.49979 0.50944 Eigenvalues --- 0.52243 0.53054 0.54725 0.55144 0.59056 Eigenvalues --- 0.62918 0.64554 1.22081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.57548517D-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= 1.42685154D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 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D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D112 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.150119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455938 2.590361 2 9 0 -3.561574 -1.046954 1.719174 3 9 0 -6.947934 -0.992629 -1.521494 4 8 0 -0.807802 0.398216 -1.194846 5 7 0 -2.256835 1.996804 0.866951 6 7 0 1.600806 -1.023287 0.196113 7 7 0 -2.030687 2.790711 -0.215271 8 7 0 -3.938346 3.410137 0.846305 9 7 0 8.794329 0.587302 -1.735616 10 6 0 -1.523859 -0.145792 -0.105926 11 6 0 -0.842225 -1.500987 0.250488 12 6 0 -1.428111 0.829448 1.089836 13 6 0 -2.985931 -0.386777 -0.484957 14 6 0 -0.760058 -2.410773 -0.970475 15 6 0 0.517372 -1.309113 0.857996 16 6 0 -3.939320 -0.824078 0.434980 17 6 0 -3.439385 -0.163217 -1.786864 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121645 20 6 0 -4.766076 -0.362094 -2.155128 21 6 0 -3.400025 2.371757 1.469688 22 6 0 2.418201 -1.093292 2.365017 23 6 0 -5.660568 -0.795971 -1.188541 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618069 -0.172457 26 6 0 5.138325 -0.426437 1.262524 27 6 0 4.131986 -0.414892 -0.932697 28 6 0 6.369664 -0.127669 0.707285 29 6 0 5.358970 -0.116127 -1.500426 30 6 0 6.491020 0.029981 -0.683471 31 6 0 7.755531 0.336213 -1.260680 32 1 0 -1.480881 -1.969966 1.007513 33 1 0 -0.388192 1.150041 1.199658 34 1 0 -1.755131 0.369007 2.022895 35 1 0 -0.120133 -1.965620 -1.733749 36 1 0 -1.752179 -2.572917 -1.399448 37 1 0 -0.343157 -3.381809 -0.694615 38 1 0 -1.067722 1.334347 -1.263669 39 1 0 -2.718097 0.171423 -2.524742 40 1 0 -5.976001 -1.370113 0.872773 41 1 0 -5.106199 -0.186372 -3.168924 42 1 0 -3.783644 1.870497 2.347733 43 1 0 3.092394 -1.056864 3.208857 44 1 0 -3.189180 4.403581 -0.905257 45 1 0 5.064197 -0.543762 2.339115 46 1 0 3.253759 -0.528300 -1.558774 47 1 0 7.242957 -0.014363 1.340705 48 1 0 5.451038 0.005823 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429376 0.000000 3 F 8.750132 4.687463 0.000000 4 O 4.497767 4.261841 6.304155 0.000000 5 N 4.899472 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382420 8.719637 3.123593 4.944935 7 N 5.805566 4.562165 6.340283 2.859903 1.361115 8 N 6.986666 4.557358 5.835105 4.799820 2.196682 9 N 9.349198 12.933472 15.822796 9.619205 11.440642 10 C 3.769816 2.880167 5.669352 1.412243 2.464642 11 C 2.837344 3.123786 6.377932 2.386870 3.823047 12 C 3.503009 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116151 6.372170 2.818341 5.004320 15 C 1.755700 4.177099 7.841742 2.980808 4.315715 16 C 5.210293 1.357025 3.592764 3.735873 3.312813 17 C 6.203444 3.617764 3.615005 2.755163 3.620339 18 C 2.543061 6.291494 9.970670 4.342701 5.732600 19 C 6.532943 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143447 4.581883 21 C 5.764500 3.431607 5.731834 4.208827 1.345646 22 C 1.710367 6.014730 10.140985 5.030340 5.800764 23 C 7.480963 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679319 11.131292 5.174389 6.776418 25 C 6.931897 5.058047 6.174833 4.064901 2.089891 26 C 4.687793 8.733946 12.415675 6.486536 7.792110 27 C 4.985242 8.162278 11.110584 5.013120 7.062014 28 C 6.062704 10.024894 13.530485 7.443835 8.885684 29 C 6.297772 9.529342 12.338095 6.195725 8.250421 30 C 6.763713 10.391686 13.503833 7.325975 9.099296 31 C 8.182423 11.784292 14.765694 8.563810 10.369757 32 H 2.792861 2.384889 6.102436 3.303288 4.044395 33 H 3.169871 3.894487 7.417945 2.544594 2.078347 34 H 3.160427 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960861 6.900046 2.520125 5.199034 36 H 4.846362 3.915134 5.432134 3.124314 5.125777 37 H 3.965020 4.651466 7.072127 3.841187 5.918626 38 H 5.097750 4.559303 6.329154 0.973979 2.528317 39 H 6.397151 4.495188 4.500338 2.338650 3.879222 40 H 6.953984 2.578815 2.611448 5.840575 5.016808 41 H 8.319658 5.198074 2.599244 4.766020 5.401243 42 H 5.637974 2.992644 5.760307 4.855215 2.130683 43 H 2.443894 6.818690 11.099032 6.059817 6.589664 44 H 7.884477 6.060910 6.605078 4.668808 3.130904 45 H 4.405024 8.662646 12.625255 6.917844 7.887918 46 H 4.927960 7.580416 10.212322 4.181764 6.528931 47 H 6.755946 10.860357 14.509671 8.450678 9.721897 48 H 7.127423 10.038499 12.483601 6.421105 8.672898 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151118 13.294951 0.000000 10 C 3.259564 2.981925 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608399 10.608492 1.545997 13 C 4.680508 3.328911 4.134721 11.886442 1.529507 14 C 2.976529 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945003 6.490368 8.878695 2.539505 16 C 5.548851 4.139131 4.254148 12.994203 2.566535 17 C 5.484108 3.630430 4.466700 12.256821 2.548548 18 C 1.377976 6.117402 7.906083 6.863422 4.428364 19 C 6.873100 5.025342 4.696990 14.280728 3.858750 20 C 6.819289 4.602779 4.891162 13.600071 3.841613 21 C 6.177106 2.211265 1.325379 12.734226 3.512921 22 C 2.318875 6.444841 7.936816 7.764959 4.747963 23 C 7.395708 5.194956 4.979759 14.531235 4.325176 24 C 2.452690 6.938220 8.890380 5.399667 5.567482 25 C 6.593961 1.327923 1.355644 12.343232 4.069023 26 C 3.742660 7.995539 9.862986 4.835584 6.807064 27 C 2.837468 6.983489 9.106368 4.835961 5.722285 28 C 4.879082 8.940579 10.899104 3.515387 7.935323 29 C 4.221964 8.044151 10.216740 3.514515 7.022738 30 C 5.079098 8.969969 11.069659 2.592845 8.037584 31 C 6.469244 10.143348 12.273351 1.169492 9.363379 32 H 3.324360 4.945860 5.916978 10.938205 2.137570 33 H 3.112326 2.718751 4.223326 9.656666 2.161821 34 H 4.066685 3.309073 3.924190 11.201123 2.202358 35 H 2.752088 5.345903 7.080551 9.272812 2.816386 36 H 4.023639 5.499849 6.754233 11.014936 2.759758 37 H 3.183554 6.416972 7.837752 10.016545 3.494627 38 H 3.848434 2.036526 4.123273 9.901558 1.933712 39 H 5.242453 3.559053 4.831380 11.546932 2.716156 40 H 7.614865 5.836248 5.196493 15.126064 4.719998 41 H 7.550352 5.200564 5.515508 13.995628 4.713466 42 H 6.480413 3.238616 2.156087 13.286298 3.897754 43 H 3.361932 7.264602 8.658351 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603887 4.910093 45 H 4.100911 8.245057 9.945228 5.638849 7.038400 46 H 2.461076 6.383275 8.545295 5.654534 5.008265 47 H 5.844816 9.812745 11.704408 3.497500 8.886342 48 H 4.853849 8.324539 10.557084 3.495641 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821075 4.502922 17 C 3.561694 3.647741 1.396625 3.591210 4.895333 18 C 3.667859 4.465206 5.896818 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841727 5.842333 20 C 4.741378 4.805370 2.441106 4.652813 6.155533 21 C 4.798639 2.532084 3.406116 5.983011 5.410080 22 C 3.907407 4.485213 6.150297 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164313 6.528290 24 C 4.932439 5.641506 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017869 6.504814 6.180399 26 C 6.160021 6.687687 8.310162 6.611717 4.721861 27 C 5.227074 6.045965 7.132040 5.283660 4.131785 28 C 7.355680 7.865604 9.434815 7.672053 5.972257 29 C 6.590779 7.325848 8.410815 6.556582 5.516017 30 C 7.549347 8.154533 9.488187 7.656226 6.312984 31 C 8.920782 9.492497 10.793677 8.952397 7.719251 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055707 35 H 2.162059 4.182804 3.502146 1.090987 2.748555 36 H 2.167795 4.228196 2.671637 1.092982 3.441527 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769157 3.741906 39 H 3.744028 3.893872 2.131677 3.594078 4.909497 40 H 5.173009 5.056530 3.427959 5.629085 6.493676 41 H 5.621571 5.718152 3.426278 5.354444 7.007223 42 H 4.941384 2.866116 3.708876 6.203374 5.552294 43 H 4.942714 5.336983 7.144180 5.843054 3.495843 44 H 6.458162 4.456027 4.813054 7.234660 7.034376 45 H 6.337544 6.752515 8.532560 6.954212 4.842839 46 H 4.582209 5.547840 6.332996 4.472195 3.733398 47 H 8.292695 8.715639 10.397205 8.667906 6.866067 48 H 7.060907 7.837645 8.700742 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656581 6.785495 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402180 4.127079 6.925045 4.114160 4.741237 22 C 6.649481 7.239784 1.376703 8.010836 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779531 1.463878 9.287671 9.147628 25 C 4.567276 4.128197 7.414641 5.156693 4.759674 26 C 9.123957 9.107423 2.503355 10.490195 10.477674 27 C 8.196582 7.623555 2.482292 9.483076 8.981795 28 C 10.336068 10.121239 3.772442 11.691518 11.500134 29 C 9.523928 8.803142 3.759314 10.793064 10.149173 30 C 10.524845 9.993385 4.270598 11.838412 11.359653 31 C 11.873967 11.218397 5.693939 13.172099 12.572920 32 H 2.772143 3.861168 4.307451 4.003849 4.835293 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952221 4.199314 4.727008 4.237123 5.201555 35 H 4.537918 3.777421 4.084501 5.554211 4.932915 36 H 3.347708 2.967054 5.334133 4.131290 3.813446 37 H 4.555256 4.597713 4.284874 5.519658 5.551035 38 H 3.973699 2.853282 4.934940 5.020690 4.165386 39 H 3.352964 1.084760 6.559280 3.870448 2.148366 40 H 2.153575 3.868422 8.680665 1.082753 3.412947 41 H 3.841407 2.165386 8.883592 3.402247 1.083672 42 H 3.308110 4.620541 7.162070 3.951150 5.121073 43 H 7.562644 8.271636 2.221467 8.915854 9.539947 44 H 5.448611 4.657841 8.147897 5.913471 5.173049 45 H 9.206933 9.459356 2.733614 10.582668 10.810434 46 H 7.470136 6.706973 2.674757 8.704423 8.043695 47 H 11.248079 11.131768 4.647516 12.615417 12.512340 48 H 9.895694 8.926848 4.628933 11.105560 10.232336 21 22 23 24 25 21 C 0.000000 22 C 6.830808 0.000000 23 C 4.712827 8.830781 0.000000 24 C 8.028584 2.531804 9.800420 0.000000 25 C 2.088026 7.664165 5.218723 8.242008 0.000000 26 C 8.987559 3.009861 11.079727 1.404598 9.261152 27 C 8.382604 3.777857 9.803305 1.404067 8.287914 28 C 10.113121 4.392558 12.197019 2.426399 10.192309 29 C 9.577638 4.954253 11.044894 2.426748 9.312880 30 C 10.390033 5.209883 12.190094 2.806823 10.223485 31 C 11.663823 6.608801 13.463980 4.230176 11.362840 32 H 4.769411 4.220690 4.865254 5.680620 5.927812 33 H 3.261387 3.777096 6.106423 4.772553 3.893306 34 H 2.650042 4.435320 5.188731 6.037723 4.135320 35 H 6.311303 4.899386 5.688739 4.866805 6.504460 36 H 5.949550 5.809695 4.298549 6.363707 6.447207 37 H 6.865288 4.714208 5.933412 5.295505 7.529831 38 H 3.739933 5.586811 5.063411 5.680981 3.226327 39 H 4.611070 7.203528 3.373340 7.386077 4.187527 40 H 4.581873 8.530302 2.162904 10.014671 5.867548 41 H 5.565230 9.384221 2.144960 9.807363 5.254034 42 H 1.081383 6.873662 4.810211 8.374307 3.149098 43 H 7.545307 1.080707 9.798955 2.938018 8.440658 44 H 3.132591 8.506058 5.763970 8.849603 1.081014 45 H 8.994398 2.702581 11.292853 2.164344 9.474668 46 H 7.864779 4.051359 8.926026 2.148192 7.686678 47 H 10.907945 5.048917 13.172279 3.409713 11.036759 48 H 10.014725 5.899606 11.226381 3.410428 9.560365 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747315 5.237171 6.895187 6.474837 7.219714 34 H 6.980732 6.633864 8.245593 7.953589 8.685526 35 H 6.244847 4.596406 7.173157 5.787541 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527730 5.374587 7.590568 6.620292 7.638483 38 H 6.927989 5.496029 7.831785 6.592594 7.692371 39 H 8.742093 7.057053 9.650019 8.146835 9.392450 40 H 11.161123 10.312302 12.409130 11.648439 12.641550 41 H 11.164481 9.507733 12.112963 10.597574 11.862537 42 H 9.276589 8.867999 10.477280 10.116442 10.869426 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867911 8.764582 10.700655 9.687768 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546099 3.311394 0.000000 34 H 10.061591 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287666 4.715514 0.000000 36 H 9.943784 2.496119 4.740909 4.513020 1.773172 37 H 8.929326 2.486957 4.912022 4.842226 1.770630 38 H 8.879531 4.030813 2.561973 3.493696 3.465355 39 H 10.550919 4.311969 4.500811 4.652671 3.455726 40 H 14.000648 4.536968 6.138537 4.707767 6.437374 41 H 13.013016 5.810918 6.567350 6.204280 5.485099 42 H 12.187175 4.674191 3.655985 2.544574 6.692952 43 H 6.607744 5.156987 4.584953 5.190193 5.964522 44 H 11.681460 6.870158 4.781393 5.187326 7.118439 45 H 4.579974 6.829734 5.822016 6.887406 6.744418 46 H 4.593712 5.575038 4.867195 6.222739 3.671464 47 H 2.674480 8.946549 7.720762 9.032050 8.214302 48 H 2.673213 8.048995 7.046303 8.555533 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119405 4.649211 2.380427 0.000000 40 H 4.944735 6.183248 5.997474 4.953119 0.000000 41 H 4.480635 6.246566 4.717190 2.499204 4.300363 42 H 6.157283 6.977073 4.550375 5.269084 4.181326 43 H 6.856003 5.696093 6.559569 8.254977 9.369696 44 H 7.140078 8.291954 3.748232 4.555854 6.653067 45 H 8.034755 6.818908 7.355798 9.205036 11.167765 46 H 5.409737 4.671947 4.715054 6.089809 9.581730 47 H 9.745106 8.545838 8.813011 10.686383 13.296536 48 H 7.740611 6.970140 6.780676 8.170965 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423568 7.522690 0.000000 44 H 5.465054 4.165554 9.284425 0.000000 45 H 11.571653 9.171314 2.215340 10.154820 0.000000 46 H 8.520469 8.398813 4.799555 8.140147 4.297844 47 H 13.147927 11.231773 4.669472 11.549547 2.454400 48 H 10.575702 10.629444 6.335626 9.837689 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926657718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1460 486. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000330 -0.000003877 -0.000002148 2 9 -0.000000260 -0.000002980 -0.000002165 3 9 0.000000166 0.000001945 -0.000002458 4 8 0.000000139 0.000001789 0.000000671 5 7 -0.000000275 -0.000001332 0.000003138 6 7 -0.000000085 -0.000000159 -0.000001304 7 7 -0.000000273 0.000000073 0.000004388 8 7 -0.000000367 -0.000001501 0.000005267 9 7 0.000000083 0.000003310 0.000002462 10 6 -0.000000040 0.000000047 -0.000000233 11 6 0.000000145 -0.000000524 -0.000002321 12 6 -0.000000191 -0.000001808 0.000001376 13 6 -0.000000024 0.000000497 -0.000000947 14 6 0.000000274 0.000001493 -0.000003795 15 6 -0.000000124 -0.000001613 -0.000001752 16 6 0.000000124 -0.000000987 -0.000001597 17 6 0.000000362 0.000002600 -0.000000460 18 6 0.000000071 -0.000001373 -0.000000736 19 6 0.000000104 -0.000000575 -0.000002144 20 6 0.000000368 0.000003150 -0.000001188 21 6 -0.000000363 -0.000002902 0.000003336 22 6 -0.000000310 -0.000003886 -0.000001230 23 6 0.000000245 0.000001523 -0.000001925 24 6 -0.000000012 -0.000000477 -0.000000141 25 6 -0.000000099 0.000000033 0.000005366 26 6 -0.000000259 -0.000001752 0.000000238 27 6 0.000000120 0.000001709 0.000000159 28 6 -0.000000175 -0.000000792 0.000001191 29 6 0.000000028 0.000002686 0.000000631 30 6 -0.000000148 0.000001451 0.000001238 31 6 0.000000728 0.000002565 0.000001581 32 1 -0.000000010 -0.000001716 -0.000003223 33 1 -0.000000270 -0.000002010 0.000001969 34 1 -0.000000313 -0.000003374 0.000000501 35 1 0.000000365 0.000002732 -0.000002986 36 1 0.000000351 0.000002099 -0.000004204 37 1 0.000000301 0.000001070 -0.000005291 38 1 0.000000092 0.000001903 0.000002169 39 1 0.000000335 0.000003843 0.000000045 40 1 -0.000000072 -0.000001817 -0.000002885 41 1 0.000000449 0.000004716 -0.000000864 42 1 -0.000000484 -0.000004008 0.000002605 43 1 -0.000000395 -0.000004998 -0.000001081 44 1 -0.000000176 0.000001252 0.000006769 45 1 -0.000000305 -0.000003454 0.000000018 46 1 0.000000249 0.000002678 -0.000000203 47 1 -0.000000137 -0.000001703 0.000001214 48 1 0.000000400 0.000004454 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000054 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= -2.55D-11 DEPred=-3.15D-12 R= 8.08D+00 Trust test= 8.08D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00143 0.00233 0.00310 0.00490 0.00539 Eigenvalues --- 0.00729 0.00997 0.01326 0.01399 0.01546 Eigenvalues --- 0.01626 0.01804 0.01909 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02173 0.02193 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02276 0.02351 Eigenvalues --- 0.02418 0.02465 0.02761 0.02827 0.03895 Eigenvalues --- 0.04423 0.04955 0.05153 0.05391 0.05628 Eigenvalues --- 0.05651 0.05675 0.05971 0.06542 0.06866 Eigenvalues --- 0.07769 0.07874 0.08364 0.09251 0.12726 Eigenvalues --- 0.14497 0.15290 0.15757 0.15986 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16020 0.16057 0.16123 0.16390 0.17376 Eigenvalues --- 0.17786 0.19069 0.19443 0.20960 0.21985 Eigenvalues --- 0.22472 0.22813 0.23163 0.23534 0.23844 Eigenvalues --- 0.24054 0.24502 0.24591 0.24907 0.24981 Eigenvalues --- 0.25074 0.25445 0.25938 0.26250 0.27149 Eigenvalues --- 0.27362 0.28369 0.29330 0.30185 0.31104 Eigenvalues --- 0.32230 0.33022 0.33642 0.34058 0.34326 Eigenvalues --- 0.34489 0.34565 0.34603 0.34876 0.35234 Eigenvalues --- 0.35340 0.35377 0.35400 0.35536 0.35616 Eigenvalues --- 0.35631 0.35708 0.35908 0.35995 0.36425 Eigenvalues --- 0.36793 0.41333 0.41611 0.42205 0.42331 Eigenvalues --- 0.42684 0.43362 0.45174 0.45292 0.45986 Eigenvalues --- 0.46303 0.46699 0.47014 0.47377 0.47412 Eigenvalues --- 0.47964 0.48423 0.49025 0.49967 0.50905 Eigenvalues --- 0.52272 0.53054 0.54737 0.55174 0.59086 Eigenvalues --- 0.62905 0.64563 1.22161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.13099559D-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= 1.42833645D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 -0.00000 0.00000 -0.00000 -0.00000 1.93833 A16 1.95790 0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 -0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A44 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08206 -0.00000 0.00000 -0.00000 -0.00000 2.08206 A47 2.19992 0.00000 0.00000 0.00000 0.00000 2.19992 A48 2.04540 -0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09487 0.00000 0.00000 -0.00000 -0.00000 2.09487 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08396 0.00000 0.00000 -0.00000 -0.00000 2.08396 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A64 2.09216 -0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07348 -0.00000 0.00000 0.00000 0.00000 2.07348 A74 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A75 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 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0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.361822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455932 2.590365 2 9 0 -3.561579 -1.046951 1.719172 3 9 0 -6.947929 -0.992632 -1.521505 4 8 0 -0.807800 0.398217 -1.194841 5 7 0 -2.256839 1.996805 0.866954 6 7 0 1.600806 -1.023286 0.196115 7 7 0 -2.030690 2.790711 -0.215267 8 7 0 -3.938348 3.410140 0.846308 9 7 0 8.794328 0.587300 -1.735623 10 6 0 -1.523859 -0.145791 -0.105922 11 6 0 -0.842225 -1.500986 0.250492 12 6 0 -1.428114 0.829449 1.089840 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410773 -0.970470 15 6 0 0.517372 -1.309111 0.857999 16 6 0 -3.939321 -0.824078 0.434978 17 6 0 -3.439380 -0.163219 -1.786866 18 6 0 2.690226 -0.895023 1.030101 19 6 0 -5.271881 -1.034891 0.121639 20 6 0 -4.766070 -0.362097 -2.155133 21 6 0 -3.400029 2.371757 1.469689 22 6 0 2.418204 -1.093292 2.365018 23 6 0 -5.660564 -0.795973 -1.188549 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068486 3.618071 -0.172454 26 6 0 5.138327 -0.426439 1.262521 27 6 0 4.131984 -0.414890 -0.932698 28 6 0 6.369666 -0.127672 0.707281 29 6 0 5.358968 -0.116126 -1.500428 30 6 0 6.491020 0.029980 -0.683475 31 6 0 7.755530 0.336210 -1.260687 32 1 0 -1.480881 -1.969964 1.007518 33 1 0 -0.388196 1.150042 1.199664 34 1 0 -1.755135 0.369008 2.022898 35 1 0 -0.120134 -1.965621 -1.733744 36 1 0 -1.752180 -2.572917 -1.399442 37 1 0 -0.343158 -3.381808 -0.694609 38 1 0 -1.067720 1.334347 -1.263665 39 1 0 -2.718090 0.171421 -2.524742 40 1 0 -5.976004 -1.370113 0.872765 41 1 0 -5.106189 -0.186376 -3.168931 42 1 0 -3.783649 1.870496 2.347733 43 1 0 3.092397 -1.056865 3.208858 44 1 0 -3.189180 4.403584 -0.905252 45 1 0 5.064200 -0.543765 2.339112 46 1 0 3.253756 -0.528296 -1.558774 47 1 0 7.242959 -0.014369 1.340700 48 1 0 5.451034 0.005825 -2.574540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429383 0.000000 3 F 8.750136 4.687463 0.000000 4 O 4.497763 4.261840 6.304154 0.000000 5 N 4.899472 3.419514 6.053742 2.984325 0.000000 6 N 2.573565 5.382423 8.719635 3.123589 4.944936 7 N 5.805564 4.562163 6.340283 2.859904 1.361115 8 N 6.986666 4.557357 5.835111 4.799823 2.196682 9 N 9.349199 12.933477 15.822790 9.619202 11.440647 10 C 3.769815 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123788 6.377932 2.386869 3.823048 12 C 3.503009 2.910088 6.372398 2.406350 1.448855 13 C 4.964630 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116151 6.372166 2.818341 5.004320 15 C 1.755700 4.177103 7.841742 2.980806 4.315716 16 C 5.210298 1.357025 3.592764 3.735872 3.312813 17 C 6.203443 3.617764 3.615005 2.755162 3.620340 18 C 2.543061 6.291500 9.970670 4.342697 5.732603 19 C 6.532947 2.340383 2.347519 4.869798 4.340178 20 C 7.367198 4.114617 2.357874 4.143446 4.581885 21 C 5.764501 3.431604 5.731837 4.208828 1.345646 22 C 1.710367 6.014737 10.140988 5.030338 5.800769 23 C 7.480966 3.594937 1.344189 4.997545 4.859017 24 C 3.975581 7.679324 11.131290 5.174386 6.776422 25 C 6.931895 5.058046 6.174836 4.064904 2.089891 26 C 4.687793 8.733952 12.415674 6.486533 7.792115 27 C 4.985242 8.162281 11.110578 5.013115 7.062016 28 C 6.062704 10.024900 13.530483 7.443832 8.885690 29 C 6.297772 9.529345 12.338088 6.195721 8.250424 30 C 6.763713 10.391691 13.503828 7.325971 9.099300 31 C 8.182424 11.784297 14.765689 8.563808 10.369762 32 H 2.792861 2.384892 6.102438 3.303287 4.044394 33 H 3.169868 3.894487 7.417945 2.544594 2.078348 34 H 3.160429 2.315260 6.432882 3.354421 2.058552 35 H 4.442503 4.960860 6.900039 2.520125 5.199034 36 H 4.846363 3.915131 5.432128 3.124316 5.125777 37 H 3.965021 4.651466 7.072123 3.841187 5.918626 38 H 5.097747 4.559302 6.329152 0.973979 2.528318 39 H 6.397148 4.495188 4.500338 2.338649 3.879224 40 H 6.953990 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401245 42 H 5.637976 2.992642 5.760310 4.855215 2.130683 43 H 2.443894 6.818699 11.099037 6.059815 6.589670 44 H 7.884475 6.060909 6.605082 4.668811 3.130904 45 H 4.405025 8.662655 12.625256 6.917842 7.887925 46 H 4.927960 7.580417 10.212315 4.181759 6.528931 47 H 6.755947 10.860365 14.509670 8.450676 9.721904 48 H 7.127423 10.038500 12.483592 6.421101 8.672899 6 7 8 9 10 6 N 0.000000 7 N 5.282383 0.000000 8 N 7.124622 2.269315 0.000000 9 N 7.620522 11.151121 13.294954 0.000000 10 C 3.259564 2.981926 4.402402 10.471787 0.000000 11 C 2.489891 4.477504 5.836105 10.058268 1.558271 12 C 3.661383 2.431656 3.608399 10.608497 1.545998 13 C 4.680507 3.328911 4.134725 11.886440 1.529507 14 C 2.976529 5.407427 6.876425 10.042918 2.541845 15 C 1.301390 4.945004 6.490370 8.878696 2.539504 16 C 5.548851 4.139129 4.254150 12.994203 2.566535 17 C 5.484104 3.630431 4.466707 12.256814 2.548547 18 C 1.377976 6.117404 7.906086 6.863422 4.428364 19 C 6.873100 5.025341 4.696994 14.280726 3.858749 20 C 6.819285 4.602780 4.891170 13.600064 3.841613 21 C 6.177108 2.211265 1.325379 12.734232 3.512921 22 C 2.318875 6.444844 7.936821 7.764960 4.747964 23 C 7.395706 5.194956 4.979765 14.531230 4.325176 24 C 2.452690 6.938222 8.890383 5.399668 5.567482 25 C 6.593962 1.327923 1.355644 12.343234 4.069025 26 C 3.742660 7.995544 9.862991 4.835585 6.807064 27 C 2.837468 6.983490 9.106369 4.835962 5.722284 28 C 4.879082 8.940584 10.899109 3.515387 7.935324 29 C 4.221964 8.044152 10.216741 3.514516 7.022737 30 C 5.079098 8.969972 11.069662 2.592846 8.037583 31 C 6.469245 10.143352 12.273355 1.169492 9.363380 32 H 3.324360 4.945859 5.916980 10.938205 2.137569 33 H 3.112329 2.718752 4.223325 9.656673 2.161821 34 H 4.066689 3.309073 3.924189 11.201129 2.202358 35 H 2.752088 5.345904 7.080553 9.272811 2.816386 36 H 4.023639 5.499849 6.754235 11.014936 2.759758 37 H 3.183554 6.416972 7.837753 10.016545 3.494627 38 H 3.848432 2.036528 4.123276 9.901556 1.933712 39 H 5.242447 3.559055 4.831388 11.546922 2.716155 40 H 7.614866 5.836246 5.196495 15.126065 4.719998 41 H 7.550347 5.200565 5.515517 13.995618 4.713466 42 H 6.480416 3.238616 2.156087 13.286305 3.897754 43 H 3.361932 7.264606 8.658357 7.724194 5.755662 44 H 7.321741 2.102269 2.148522 12.603888 4.910095 45 H 4.100911 8.245062 9.945235 5.638850 7.038402 46 H 2.461076 6.383274 8.545294 5.654535 5.008262 47 H 5.844817 9.812751 11.704414 3.497500 8.886343 48 H 4.853849 8.324539 10.557085 3.495641 7.400418 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047421 0.000000 15 C 1.501461 2.900364 3.863593 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821072 4.502924 17 C 3.561693 3.647741 1.396625 3.591205 4.895331 18 C 3.667859 4.465210 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841724 5.842335 20 C 4.741377 4.805370 2.441106 4.652808 6.155531 21 C 4.798639 2.532084 3.406117 5.983010 5.410082 22 C 3.907407 4.485218 6.150299 4.791930 2.435333 23 C 5.077821 5.074119 2.795738 5.164309 6.528290 24 C 4.932439 5.641510 7.049991 5.295447 3.580023 25 C 5.598202 3.472840 4.017871 6.504816 6.180400 26 C 6.160021 6.687692 8.310162 6.611716 4.721861 27 C 5.227074 6.045968 7.132037 5.283660 4.131784 28 C 7.355679 7.865609 9.434815 7.672052 5.972257 29 C 6.590778 7.325851 8.410811 6.556581 5.516017 30 C 7.549347 8.154538 9.488185 7.656225 6.312984 31 C 8.920782 9.492502 10.793675 8.952397 7.719251 32 H 1.095860 2.801121 2.645588 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055710 35 H 2.162059 4.182805 3.502142 1.090987 2.748555 36 H 2.167795 4.228196 2.671633 1.092982 3.441527 37 H 2.163280 4.700647 3.999801 1.092161 2.728952 38 H 3.222209 2.433885 2.692245 3.769157 3.741905 39 H 3.744027 3.893872 2.131677 3.594074 4.909493 40 H 5.173010 5.056530 3.427959 5.629082 6.493679 41 H 5.621569 5.718153 3.426278 5.354439 7.007221 42 H 4.941385 2.866116 3.708878 6.203373 5.552297 43 H 4.942714 5.336988 7.144183 5.843053 3.495843 44 H 6.458164 4.456028 4.813058 7.234662 7.034378 45 H 6.337544 6.752521 8.532561 6.954211 4.842839 46 H 4.582208 5.547840 6.332992 4.472195 3.733398 47 H 8.292695 8.715646 10.397206 8.667904 6.866067 48 H 7.060906 7.837647 8.700738 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656583 6.785492 0.000000 19 C 1.385041 2.785725 8.014987 0.000000 20 C 2.757828 1.391144 8.125643 2.427383 0.000000 21 C 3.402180 4.127082 6.925049 4.114160 4.741241 22 C 6.649486 7.239783 1.376703 8.010840 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941666 7.779526 1.463878 9.287672 9.147623 25 C 4.567277 4.128201 7.414643 5.156694 4.759679 26 C 9.123960 9.107420 2.503355 10.490198 10.477671 27 C 8.196581 7.623548 2.482292 9.483074 8.981787 28 C 10.336070 10.121235 3.772442 11.691520 11.500130 29 C 9.523926 8.803135 3.759314 10.793061 10.149164 30 C 10.524845 9.993379 4.270598 11.838411 11.359647 31 C 11.873967 11.218391 5.693940 13.172099 12.572913 32 H 2.772145 3.861169 4.307452 4.003851 4.835294 33 H 4.134294 4.466960 3.699693 5.457696 5.719004 34 H 2.952222 4.199315 4.727013 4.237124 5.201556 35 H 4.537915 3.777415 4.084500 5.554206 4.932908 36 H 3.347704 2.967049 5.334133 4.131284 3.813441 37 H 4.555255 4.597709 4.284874 5.519655 5.551031 38 H 3.973698 2.853281 4.934938 5.020689 4.165384 39 H 3.352964 1.084760 6.559275 3.870448 2.148366 40 H 2.153575 3.868422 8.680668 1.082753 3.412947 41 H 3.841407 2.165386 8.883588 3.402247 1.083672 42 H 3.308111 4.620544 7.162075 3.951152 5.121077 43 H 7.562650 8.271636 2.221467 8.915860 9.539948 44 H 5.448612 4.657846 8.147898 5.913472 5.173055 45 H 9.206938 9.459354 2.733614 10.582673 10.810433 46 H 7.470133 6.706964 2.674757 8.704419 8.043685 47 H 11.248083 11.131765 4.647516 12.615419 12.512336 48 H 9.895691 8.926839 4.628933 11.105556 10.232325 21 22 23 24 25 21 C 0.000000 22 C 6.830814 0.000000 23 C 4.712830 8.830783 0.000000 24 C 8.028588 2.531804 9.800418 0.000000 25 C 2.088026 7.664169 5.218727 8.242010 0.000000 26 C 8.987566 3.009861 11.079727 1.404598 9.261156 27 C 8.382606 3.777857 9.803299 1.404067 8.287914 28 C 10.113128 4.392558 12.197017 2.426399 10.192313 29 C 9.577640 4.954253 11.044888 2.426748 9.312880 30 C 10.390038 5.209883 12.190090 2.806823 10.223488 31 C 11.663829 6.608802 13.463975 4.230177 11.362843 32 H 4.769411 4.220690 4.865256 5.680620 5.927813 33 H 3.261386 3.777100 6.106423 4.772558 3.893306 34 H 2.650042 4.435327 5.188733 6.037729 4.135320 35 H 6.311303 4.899385 5.688733 4.866804 6.504462 36 H 5.949548 5.809694 4.298543 6.363706 6.447208 37 H 6.865287 4.714207 5.933408 5.295504 7.529833 38 H 3.739935 5.586810 5.063410 5.680979 3.226330 39 H 4.611074 7.203525 3.373340 7.386070 4.187533 40 H 4.581872 8.530309 2.162904 10.014674 5.867548 41 H 5.565234 9.384220 2.144960 9.807357 5.254040 42 H 1.081382 6.873669 4.810214 8.374312 3.149098 43 H 7.545314 1.080707 9.798958 2.938018 8.440663 44 H 3.132591 8.506061 5.763974 8.849604 1.081014 45 H 8.994406 2.702581 11.292855 2.164344 9.474674 46 H 7.864779 4.051359 8.926019 2.148192 7.686676 47 H 10.907953 5.048918 13.172279 3.409713 11.036764 48 H 10.014726 5.899606 11.226373 3.410428 9.560364 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413504 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715080 2.451265 2.450632 1.423354 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747321 5.237175 6.895193 6.474841 7.219720 34 H 6.980740 6.633868 8.245601 7.953593 8.685532 35 H 6.244846 4.596406 7.173155 5.787540 6.985187 36 H 7.692366 6.284768 8.739672 7.524256 8.673985 37 H 6.527729 5.374587 7.590566 6.620292 7.638482 38 H 6.927987 5.496025 7.831784 6.592591 7.692369 39 H 8.742087 7.057044 9.650012 8.146825 9.392442 40 H 11.161128 10.312301 12.409134 11.648438 12.641551 41 H 11.164475 9.507723 12.112956 10.597563 11.862527 42 H 9.276597 8.868002 10.477288 10.116445 10.869432 43 H 2.893352 4.318027 4.226319 5.310339 5.280352 44 H 9.867914 8.764581 10.700658 9.687768 10.624682 45 H 1.085499 3.404465 2.130786 3.874511 3.391318 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410541 2.159784 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786444 0.000000 33 H 8.546106 3.311393 0.000000 34 H 10.061598 2.564567 1.776584 0.000000 35 H 8.218777 3.060420 4.287668 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513019 1.773172 37 H 8.929325 2.486957 4.912023 4.842226 1.770630 38 H 8.879529 4.030813 2.561974 3.493697 3.465355 39 H 10.550910 4.311969 4.500811 4.652671 3.455720 40 H 14.000649 4.536971 6.138537 4.707768 6.437370 41 H 13.013006 5.810919 6.567351 6.204281 5.485091 42 H 12.187182 4.674190 3.655984 2.544574 6.692951 43 H 6.607745 5.156987 4.584957 5.190201 5.964521 44 H 11.681462 6.870160 4.781393 5.187326 7.118442 45 H 4.579975 6.829734 5.822023 6.887415 6.744416 46 H 4.593713 5.575038 4.867197 6.222742 3.671464 47 H 2.674480 8.946550 7.720769 9.032058 8.214300 48 H 2.673213 8.048995 7.046307 8.555536 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119403 4.649207 2.380426 0.000000 40 H 4.944730 6.183246 5.997473 4.953119 0.000000 41 H 4.480630 6.246561 4.717189 2.499204 4.300363 42 H 6.157281 6.977072 4.550376 5.269088 4.181327 43 H 6.856002 5.696091 6.559569 8.254975 9.369704 44 H 7.140081 8.291957 3.748235 4.555862 6.653068 45 H 8.034754 6.818906 7.355798 9.205031 11.167771 46 H 5.409737 4.671948 4.715049 6.089798 9.581727 47 H 9.745105 8.545836 8.813010 10.686377 13.296541 48 H 7.740610 6.970140 6.780672 8.170953 12.014753 41 42 43 44 45 41 H 0.000000 42 H 6.034354 0.000000 43 H 10.423568 7.522699 0.000000 44 H 5.465062 4.165554 9.284429 0.000000 45 H 11.571650 9.171323 2.215341 10.154824 0.000000 46 H 8.520457 8.398814 4.799555 8.140144 4.297844 47 H 13.147921 11.231782 4.669473 11.549551 2.454400 48 H 10.575689 10.629447 6.335626 9.837687 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478931 4.305869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8924958785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2626 2166. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000004352 -0.000002050 2 9 -0.000000179 -0.000003021 -0.000002021 3 9 0.000000287 0.000001966 -0.000002416 4 8 0.000000142 0.000001912 0.000000676 5 7 -0.000000358 -0.000001715 0.000002990 6 7 0.000000038 -0.000000333 -0.000001268 7 7 -0.000000078 0.000000280 0.000004366 8 7 -0.000000417 -0.000001798 0.000004955 9 7 0.000000326 0.000003313 0.000002342 10 6 0.000000011 0.000000021 -0.000000272 11 6 0.000000037 -0.000000451 -0.000002332 12 6 -0.000000250 -0.000001944 0.000001243 13 6 0.000000085 0.000000595 -0.000000860 14 6 0.000000290 0.000001452 -0.000003792 15 6 -0.000000054 -0.000001180 -0.000001800 16 6 -0.000000028 -0.000000980 -0.000001666 17 6 0.000000240 0.000002624 -0.000000620 18 6 -0.000000102 -0.000001621 -0.000000829 19 6 -0.000000009 -0.000000561 -0.000002302 20 6 0.000000310 0.000003102 -0.000001077 21 6 -0.000000269 -0.000002422 0.000003629 22 6 -0.000000356 -0.000003486 -0.000001201 23 6 0.000000244 0.000001502 -0.000001891 24 6 -0.000000040 -0.000000528 -0.000000201 25 6 -0.000000201 0.000000099 0.000005556 26 6 -0.000000062 -0.000001697 0.000000222 27 6 0.000000228 0.000001755 0.000000050 28 6 -0.000000050 -0.000000724 0.000000577 29 6 0.000000476 0.000002753 0.000000961 30 6 0.000000283 0.000001500 0.000001093 31 6 -0.000000506 0.000002378 0.000002163 32 1 -0.000000045 -0.000001761 -0.000003180 33 1 -0.000000255 -0.000001957 0.000001950 34 1 -0.000000330 -0.000003390 0.000000522 35 1 0.000000370 0.000002742 -0.000002988 36 1 0.000000369 0.000002092 -0.000004192 37 1 0.000000314 0.000001051 -0.000005291 38 1 0.000000102 0.000001925 0.000002164 39 1 0.000000342 0.000003836 0.000000060 40 1 -0.000000045 -0.000001810 -0.000002892 41 1 0.000000461 0.000004718 -0.000000859 42 1 -0.000000474 -0.000004036 0.000002633 43 1 -0.000000405 -0.000004948 -0.000001056 44 1 -0.000000164 0.000001195 0.000006773 45 1 -0.000000335 -0.000003459 0.000000081 46 1 0.000000234 0.000002666 -0.000000186 47 1 -0.000000273 -0.000001730 0.000001201 48 1 0.000000330 0.000004426 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000602 RMS 0.000000056 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= 3.50D-11 DEPred=-3.36D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00314 0.00490 0.00543 Eigenvalues --- 0.00725 0.00996 0.01326 0.01400 0.01545 Eigenvalues --- 0.01629 0.01804 0.01908 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02128 0.02156 0.02171 Eigenvalues --- 0.02173 0.02193 0.02207 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02266 0.02276 0.02350 Eigenvalues --- 0.02419 0.02465 0.02750 0.02836 0.03898 Eigenvalues --- 0.04452 0.04955 0.05148 0.05399 0.05628 Eigenvalues --- 0.05656 0.05680 0.05973 0.06546 0.06882 Eigenvalues --- 0.07784 0.07880 0.08367 0.09253 0.12727 Eigenvalues --- 0.14495 0.15288 0.15748 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16020 0.16059 0.16119 0.16390 0.17367 Eigenvalues --- 0.17783 0.19064 0.19458 0.20972 0.21986 Eigenvalues --- 0.22470 0.22815 0.23169 0.23534 0.23846 Eigenvalues --- 0.24051 0.24513 0.24589 0.24904 0.24981 Eigenvalues --- 0.25069 0.25452 0.25942 0.26248 0.27151 Eigenvalues --- 0.27371 0.28374 0.29357 0.30203 0.31126 Eigenvalues --- 0.32202 0.33023 0.33635 0.34057 0.34331 Eigenvalues --- 0.34489 0.34565 0.34607 0.34873 0.35233 Eigenvalues --- 0.35343 0.35377 0.35400 0.35535 0.35617 Eigenvalues --- 0.35631 0.35711 0.35913 0.36000 0.36445 Eigenvalues --- 0.36803 0.41319 0.41650 0.42025 0.42319 Eigenvalues --- 0.42697 0.43388 0.45138 0.45342 0.45993 Eigenvalues --- 0.46245 0.46701 0.47018 0.47361 0.47432 Eigenvalues --- 0.47976 0.48417 0.49030 0.49972 0.50932 Eigenvalues --- 0.52252 0.53059 0.54722 0.55136 0.59067 Eigenvalues --- 0.62887 0.64538 1.22079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.08511612D-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= 1.42553359D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 -0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.246510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455938 2.590361 2 9 0 -3.561573 -1.046953 1.719174 3 9 0 -6.947934 -0.992629 -1.521493 4 8 0 -0.807802 0.398216 -1.194846 5 7 0 -2.256835 1.996804 0.866951 6 7 0 1.600806 -1.023288 0.196113 7 7 0 -2.030688 2.790711 -0.215271 8 7 0 -3.938345 3.410138 0.846306 9 7 0 8.794329 0.587302 -1.735615 10 6 0 -1.523859 -0.145792 -0.105926 11 6 0 -0.842225 -1.500987 0.250487 12 6 0 -1.428111 0.829448 1.089836 13 6 0 -2.985931 -0.386778 -0.484957 14 6 0 -0.760058 -2.410773 -0.970476 15 6 0 0.517372 -1.309113 0.857996 16 6 0 -3.939320 -0.824078 0.434980 17 6 0 -3.439385 -0.163218 -1.786864 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121646 20 6 0 -4.766077 -0.362094 -2.155128 21 6 0 -3.400024 2.371757 1.469688 22 6 0 2.418201 -1.093292 2.365017 23 6 0 -5.660568 -0.795971 -1.188541 24 6 0 3.998458 -0.576512 0.455631 25 6 0 -3.068485 3.618070 -0.172457 26 6 0 5.138325 -0.426436 1.262524 27 6 0 4.131986 -0.414892 -0.932697 28 6 0 6.369664 -0.127669 0.707285 29 6 0 5.358970 -0.116128 -1.500425 30 6 0 6.491020 0.029981 -0.683471 31 6 0 7.755531 0.336212 -1.260680 32 1 0 -1.480881 -1.969966 1.007512 33 1 0 -0.388192 1.150041 1.199657 34 1 0 -1.755130 0.369007 2.022894 35 1 0 -0.120132 -1.965620 -1.733749 36 1 0 -1.752178 -2.572917 -1.399448 37 1 0 -0.343157 -3.381809 -0.694616 38 1 0 -1.067722 1.334347 -1.263670 39 1 0 -2.718097 0.171423 -2.524742 40 1 0 -5.976001 -1.370113 0.872774 41 1 0 -5.106199 -0.186372 -3.168924 42 1 0 -3.783643 1.870497 2.347733 43 1 0 3.092394 -1.056864 3.208857 44 1 0 -3.189180 4.403581 -0.905256 45 1 0 5.064196 -0.543761 2.339115 46 1 0 3.253759 -0.528300 -1.558774 47 1 0 7.242956 -0.014363 1.340705 48 1 0 5.451038 0.005823 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429375 0.000000 3 F 8.750131 4.687463 0.000000 4 O 4.497767 4.261840 6.304155 0.000000 5 N 4.899472 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382419 8.719637 3.123593 4.944934 7 N 5.805566 4.562165 6.340283 2.859903 1.361115 8 N 6.986665 4.557358 5.835105 4.799820 2.196682 9 N 9.349198 12.933471 15.822796 9.619205 11.440641 10 C 3.769816 2.880166 5.669352 1.412243 2.464643 11 C 2.837344 3.123786 6.377932 2.386870 3.823047 12 C 3.503009 2.910088 6.372398 2.406349 1.448855 13 C 4.964628 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116152 6.372171 2.818340 5.004320 15 C 1.755700 4.177098 7.841742 2.980808 4.315715 16 C 5.210293 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617764 3.615005 2.755162 3.620339 18 C 2.543061 6.291493 9.970670 4.342701 5.732600 19 C 6.532942 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143447 4.581883 21 C 5.764499 3.431607 5.731835 4.208827 1.345646 22 C 1.710367 6.014729 10.140985 5.030340 5.800764 23 C 7.480962 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679318 11.131292 5.174389 6.776418 25 C 6.931896 5.058047 6.174834 4.064901 2.089891 26 C 4.687793 8.733945 12.415675 6.486536 7.792109 27 C 4.985242 8.162277 11.110584 5.013120 7.062014 28 C 6.062704 10.024893 13.530485 7.443835 8.885684 29 C 6.297772 9.529342 12.338095 6.195725 8.250421 30 C 6.763713 10.391685 13.503833 7.325975 9.099295 31 C 8.182423 11.784291 14.765694 8.563810 10.369757 32 H 2.792861 2.384889 6.102436 3.303287 4.044395 33 H 3.169871 3.894487 7.417945 2.544594 2.078347 34 H 3.160426 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960861 6.900046 2.520125 5.199034 36 H 4.846362 3.915134 5.432134 3.124314 5.125777 37 H 3.965020 4.651466 7.072127 3.841187 5.918626 38 H 5.097750 4.559303 6.329154 0.973979 2.528317 39 H 6.397151 4.495188 4.500338 2.338650 3.879222 40 H 6.953983 2.578815 2.611448 5.840575 5.016808 41 H 8.319658 5.198074 2.599244 4.766020 5.401243 42 H 5.637973 2.992644 5.760307 4.855215 2.130683 43 H 2.443894 6.818690 11.099032 6.059818 6.589663 44 H 7.884477 6.060910 6.605079 4.668808 3.130904 45 H 4.405024 8.662646 12.625254 6.917844 7.887917 46 H 4.927960 7.580415 10.212322 4.181765 6.528931 47 H 6.755946 10.860357 14.509671 8.450678 9.721897 48 H 7.127423 10.038498 12.483602 6.421106 8.672898 6 7 8 9 10 6 N 0.000000 7 N 5.282383 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151118 13.294950 0.000000 10 C 3.259564 2.981925 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608398 10.608491 1.545997 13 C 4.680508 3.328911 4.134721 11.886442 1.529507 14 C 2.976529 5.407427 6.876424 10.042918 2.541845 15 C 1.301390 4.945004 6.490368 8.878695 2.539505 16 C 5.548850 4.139131 4.254148 12.994202 2.566535 17 C 5.484108 3.630430 4.466700 12.256821 2.548548 18 C 1.377976 6.117402 7.906083 6.863421 4.428364 19 C 6.873100 5.025342 4.696990 14.280727 3.858749 20 C 6.819289 4.602779 4.891163 13.600071 3.841613 21 C 6.177105 2.211265 1.325379 12.734226 3.512921 22 C 2.318875 6.444841 7.936816 7.764959 4.747963 23 C 7.395708 5.194956 4.979759 14.531234 4.325176 24 C 2.452691 6.938220 8.890380 5.399667 5.567482 25 C 6.593961 1.327923 1.355644 12.343231 4.069023 26 C 3.742660 7.995539 9.862985 4.835584 6.807063 27 C 2.837468 6.983490 9.106368 4.835961 5.722285 28 C 4.879081 8.940579 10.899104 3.515386 7.935323 29 C 4.221964 8.044152 10.216740 3.514515 7.022738 30 C 5.079098 8.969969 11.069658 2.592845 8.037583 31 C 6.469244 10.143348 12.273351 1.169492 9.363379 32 H 3.324360 4.945860 5.916978 10.938204 2.137569 33 H 3.112326 2.718751 4.223326 9.656666 2.161821 34 H 4.066685 3.309073 3.924190 11.201122 2.202358 35 H 2.752088 5.345903 7.080551 9.272811 2.816387 36 H 4.023639 5.499849 6.754234 11.014935 2.759758 37 H 3.183553 6.416972 7.837752 10.016545 3.494627 38 H 3.848434 2.036526 4.123273 9.901558 1.933712 39 H 5.242453 3.559053 4.831381 11.546932 2.716156 40 H 7.614865 5.836248 5.196493 15.126064 4.719998 41 H 7.550352 5.200564 5.515509 13.995628 4.713466 42 H 6.480413 3.238616 2.156087 13.286297 3.897754 43 H 3.361932 7.264602 8.658351 7.724193 5.755661 44 H 7.321741 2.102269 2.148522 12.603887 4.910094 45 H 4.100911 8.245057 9.945227 5.638849 7.038400 46 H 2.461076 6.383276 8.545295 5.654534 5.008265 47 H 5.844816 9.812745 11.704407 3.497500 8.886342 48 H 4.853849 8.324539 10.557085 3.495640 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501461 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821075 4.502922 17 C 3.561694 3.647740 1.396625 3.591210 4.895333 18 C 3.667859 4.465206 5.896818 4.266644 2.218644 19 C 4.455972 4.380378 2.452261 4.841727 5.842333 20 C 4.741378 4.805370 2.441106 4.652813 6.155533 21 C 4.798639 2.532084 3.406116 5.983011 5.410080 22 C 3.907407 4.485213 6.150297 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164313 6.528289 24 C 4.932439 5.641506 7.049992 5.295448 3.580023 25 C 5.598201 3.472840 4.017869 6.504814 6.180399 26 C 6.160021 6.687686 8.310162 6.611717 4.721861 27 C 5.227074 6.045965 7.132040 5.283660 4.131785 28 C 7.355679 7.865603 9.434815 7.672052 5.972257 29 C 6.590778 7.325847 8.410815 6.556581 5.516017 30 C 7.549346 8.154533 9.488187 7.656226 6.312984 31 C 8.920781 9.492496 10.793677 8.952396 7.719250 32 H 1.095860 2.801122 2.645586 2.150891 2.109999 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055706 35 H 2.162059 4.182804 3.502146 1.090987 2.748555 36 H 2.167795 4.228196 2.671637 1.092982 3.441527 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769156 3.741906 39 H 3.744028 3.893872 2.131677 3.594078 4.909497 40 H 5.173009 5.056530 3.427959 5.629085 6.493676 41 H 5.621571 5.718152 3.426278 5.354444 7.007223 42 H 4.941384 2.866116 3.708877 6.203374 5.552294 43 H 4.942714 5.336983 7.144180 5.843054 3.495843 44 H 6.458162 4.456027 4.813055 7.234660 7.034377 45 H 6.337544 6.752515 8.532560 6.954212 4.842839 46 H 4.582208 5.547839 6.332996 4.472195 3.733398 47 H 8.292695 8.715639 10.397205 8.667905 6.866067 48 H 7.060906 7.837645 8.700743 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785495 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402180 4.127079 6.925044 4.114160 4.741238 22 C 6.649481 7.239784 1.376703 8.010835 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941664 7.779531 1.463878 9.287671 9.147628 25 C 4.567276 4.128197 7.414641 5.156693 4.759675 26 C 9.123957 9.107423 2.503355 10.490195 10.477674 27 C 8.196582 7.623555 2.482292 9.483076 8.981795 28 C 10.336068 10.121239 3.772442 11.691518 11.500134 29 C 9.523927 8.803143 3.759314 10.793064 10.149173 30 C 10.524844 9.993385 4.270598 11.838412 11.359653 31 C 11.873966 11.218397 5.693939 13.172099 12.572920 32 H 2.772142 3.861168 4.307451 4.003849 4.835293 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952221 4.199314 4.727007 4.237123 5.201555 35 H 4.537918 3.777422 4.084501 5.554211 4.932916 36 H 3.347709 2.967054 5.334133 4.131290 3.813446 37 H 4.555257 4.597713 4.284874 5.519658 5.551035 38 H 3.973699 2.853282 4.934941 5.020690 4.165386 39 H 3.352964 1.084760 6.559281 3.870448 2.148366 40 H 2.153575 3.868422 8.680665 1.082753 3.412947 41 H 3.841407 2.165386 8.883593 3.402247 1.083672 42 H 3.308110 4.620541 7.162069 3.951150 5.121074 43 H 7.562643 8.271636 2.221467 8.915853 9.539947 44 H 5.448611 4.657841 8.147897 5.913471 5.173049 45 H 9.206933 9.459356 2.733614 10.582668 10.810434 46 H 7.470136 6.706973 2.674757 8.704423 8.043695 47 H 11.248079 11.131768 4.647516 12.615416 12.512340 48 H 9.895694 8.926848 4.628933 11.105560 10.232336 21 22 23 24 25 21 C 0.000000 22 C 6.830807 0.000000 23 C 4.712828 8.830780 0.000000 24 C 8.028583 2.531804 9.800420 0.000000 25 C 2.088026 7.664165 5.218724 8.242008 0.000000 26 C 8.987559 3.009861 11.079727 1.404598 9.261151 27 C 8.382604 3.777857 9.803305 1.404067 8.287914 28 C 10.113120 4.392558 12.197019 2.426399 10.192309 29 C 9.577637 4.954253 11.044894 2.426748 9.312880 30 C 10.390032 5.209883 12.190094 2.806823 10.223485 31 C 11.663823 6.608801 13.463979 4.230175 11.362840 32 H 4.769411 4.220690 4.865254 5.680620 5.927812 33 H 3.261386 3.777096 6.106423 4.772553 3.893306 34 H 2.650042 4.435319 5.188732 6.037723 4.135320 35 H 6.311303 4.899386 5.688740 4.866805 6.504461 36 H 5.949550 5.809695 4.298549 6.363707 6.447207 37 H 6.865288 4.714208 5.933412 5.295505 7.529831 38 H 3.739934 5.586811 5.063411 5.680982 3.226327 39 H 4.611070 7.203528 3.373340 7.386078 4.187528 40 H 4.581873 8.530302 2.162904 10.014671 5.867548 41 H 5.565230 9.384221 2.144960 9.807364 5.254034 42 H 1.081382 6.873661 4.810211 8.374306 3.149098 43 H 7.545306 1.080707 9.798954 2.938018 8.440658 44 H 3.132591 8.506058 5.763970 8.849604 1.081014 45 H 8.994397 2.702581 11.292853 2.164344 9.474668 46 H 7.864779 4.051359 8.926026 2.148192 7.686679 47 H 10.907944 5.048918 13.172279 3.409713 11.036759 48 H 10.014725 5.899606 11.226381 3.410428 9.560365 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747314 5.237171 6.895186 6.474836 7.219714 34 H 6.980732 6.633864 8.245593 7.953588 8.685525 35 H 6.244847 4.596406 7.173156 5.787541 6.985187 36 H 7.692367 6.284768 8.739673 7.524257 8.673985 37 H 6.527730 5.374586 7.590568 6.620291 7.638482 38 H 6.927989 5.496029 7.831785 6.592594 7.692371 39 H 8.742093 7.057054 9.650019 8.146836 9.392451 40 H 11.161123 10.312302 12.409130 11.648439 12.641550 41 H 11.164481 9.507733 12.112963 10.597575 11.862537 42 H 9.276588 8.867999 10.477280 10.116441 10.869425 43 H 2.893352 4.318027 4.226319 5.310339 5.280352 44 H 9.867911 8.764582 10.700655 9.687769 10.624681 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546098 3.311395 0.000000 34 H 10.061590 2.564568 1.776585 0.000000 35 H 8.218777 3.060420 4.287665 4.715514 0.000000 36 H 9.943783 2.496119 4.740909 4.513021 1.773172 37 H 8.929325 2.486957 4.912022 4.842226 1.770630 38 H 8.879531 4.030813 2.561973 3.493696 3.465354 39 H 10.550919 4.311969 4.500811 4.652671 3.455727 40 H 14.000648 4.536968 6.138537 4.707767 6.437375 41 H 13.013016 5.810917 6.567350 6.204280 5.485099 42 H 12.187174 4.674191 3.655985 2.544574 6.692952 43 H 6.607744 5.156987 4.584953 5.190193 5.964522 44 H 11.681460 6.870158 4.781393 5.187326 7.118439 45 H 4.579974 6.829734 5.822016 6.887405 6.744418 46 H 4.593712 5.575038 4.867194 6.222739 3.671464 47 H 2.674479 8.946549 7.720762 9.032049 8.214302 48 H 2.673212 8.048995 7.046303 8.555532 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969083 4.805303 0.000000 39 H 3.119405 4.649211 2.380427 0.000000 40 H 4.944735 6.183249 5.997474 4.953119 0.000000 41 H 4.480635 6.246566 4.717190 2.499204 4.300363 42 H 6.157284 6.977073 4.550375 5.269085 4.181327 43 H 6.856003 5.696093 6.559569 8.254978 9.369695 44 H 7.140078 8.291955 3.748232 4.555855 6.653067 45 H 8.034755 6.818908 7.355798 9.205036 11.167765 46 H 5.409736 4.671947 4.715054 6.089809 9.581730 47 H 9.745106 8.545838 8.813011 10.686383 13.296536 48 H 7.740611 6.970139 6.780677 8.170965 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034350 0.000000 43 H 10.423568 7.522690 0.000000 44 H 5.465055 4.165554 9.284426 0.000000 45 H 11.571653 9.171313 2.215340 10.154819 0.000000 46 H 8.520469 8.398813 4.799555 8.140148 4.297844 47 H 13.147927 11.231772 4.669473 11.549547 2.454400 48 H 10.575703 10.629444 6.335626 9.837690 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8927002557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 363 247. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 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 -0.000000382 -0.000003943 -0.000001913 2 9 -0.000000188 -0.000003018 -0.000001942 3 9 0.000000324 0.000001966 -0.000002415 4 8 0.000000162 0.000001732 0.000000684 5 7 -0.000000163 -0.000001532 0.000003251 6 7 0.000000112 -0.000000150 -0.000001142 7 7 -0.000000193 0.000000168 0.000004231 8 7 -0.000000164 -0.000001551 0.000005121 9 7 0.000000194 0.000003330 0.000002412 10 6 0.000000039 0.000000062 -0.000000264 11 6 0.000000030 -0.000000540 -0.000002406 12 6 -0.000000180 -0.000001844 0.000001310 13 6 0.000000170 0.000000542 -0.000000896 14 6 0.000000278 0.000001501 -0.000003801 15 6 0.000000071 -0.000001512 -0.000001943 16 6 -0.000000101 -0.000001007 -0.000001717 17 6 0.000000215 0.000002612 -0.000000650 18 6 -0.000000198 -0.000001411 -0.000000943 19 6 0.000000002 -0.000000557 -0.000002300 20 6 0.000000302 0.000003105 -0.000001059 21 6 -0.000000582 -0.000002656 0.000003296 22 6 -0.000000203 -0.000003829 -0.000001294 23 6 0.000000226 0.000001520 -0.000001918 24 6 -0.000000089 -0.000000497 -0.000000144 25 6 -0.000000360 0.000000053 0.000005570 26 6 -0.000000214 -0.000001742 0.000000262 27 6 0.000000101 0.000001705 0.000000153 28 6 -0.000000118 -0.000000761 0.000000983 29 6 0.000000136 0.000002696 0.000000741 30 6 0.000000085 0.000001497 0.000001180 31 6 0.000000307 0.000002478 0.000001772 32 1 -0.000000047 -0.000001743 -0.000003173 33 1 -0.000000228 -0.000001990 0.000001975 34 1 -0.000000340 -0.000003396 0.000000547 35 1 0.000000368 0.000002741 -0.000002980 36 1 0.000000334 0.000002101 -0.000004204 37 1 0.000000305 0.000001060 -0.000005280 38 1 0.000000066 0.000001951 0.000002177 39 1 0.000000367 0.000003846 0.000000059 40 1 -0.000000036 -0.000001810 -0.000002882 41 1 0.000000474 0.000004719 -0.000000852 42 1 -0.000000464 -0.000004052 0.000002630 43 1 -0.000000415 -0.000005004 -0.000001067 44 1 -0.000000142 0.000001206 0.000006782 45 1 -0.000000312 -0.000003459 0.000000040 46 1 0.000000271 0.000002680 -0.000000179 47 1 -0.000000186 -0.000001715 0.000001227 48 1 0.000000367 0.000004447 0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000034 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= 3.64D-12 DEPred=-3.25D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00233 0.00312 0.00490 0.00540 Eigenvalues --- 0.00729 0.00997 0.01326 0.01399 0.01546 Eigenvalues --- 0.01627 0.01804 0.01910 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02173 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02276 0.02351 Eigenvalues --- 0.02417 0.02465 0.02787 0.02832 0.03895 Eigenvalues --- 0.04459 0.04955 0.05152 0.05403 0.05628 Eigenvalues --- 0.05660 0.05682 0.05976 0.06557 0.06870 Eigenvalues --- 0.07781 0.07879 0.08367 0.09251 0.12723 Eigenvalues --- 0.14499 0.15286 0.15734 0.15986 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16020 0.16058 0.16116 0.16390 0.17389 Eigenvalues --- 0.17807 0.19063 0.19464 0.20984 0.21988 Eigenvalues --- 0.22470 0.22821 0.23172 0.23531 0.23855 Eigenvalues --- 0.24055 0.24514 0.24590 0.24887 0.24979 Eigenvalues --- 0.25066 0.25454 0.25944 0.26240 0.27144 Eigenvalues --- 0.27400 0.28377 0.29336 0.30198 0.31137 Eigenvalues --- 0.32194 0.33037 0.33613 0.34048 0.34339 Eigenvalues --- 0.34490 0.34565 0.34615 0.34873 0.35244 Eigenvalues --- 0.35344 0.35377 0.35396 0.35535 0.35617 Eigenvalues --- 0.35629 0.35707 0.35915 0.36001 0.36424 Eigenvalues --- 0.36801 0.41315 0.41646 0.42100 0.42317 Eigenvalues --- 0.42677 0.43353 0.45116 0.45347 0.45922 Eigenvalues --- 0.46267 0.46701 0.47017 0.47348 0.47446 Eigenvalues --- 0.47992 0.48421 0.48997 0.50016 0.50984 Eigenvalues --- 0.52237 0.53066 0.54721 0.55124 0.59031 Eigenvalues --- 0.62866 0.64551 1.22056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.86228537D-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= 1.42797185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 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-0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.340578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455933 2.590364 2 9 0 -3.561578 -1.046952 1.719173 3 9 0 -6.947930 -0.992631 -1.521503 4 8 0 -0.807800 0.398217 -1.194842 5 7 0 -2.256838 1.996804 0.866954 6 7 0 1.600806 -1.023286 0.196115 7 7 0 -2.030688 2.790711 -0.215267 8 7 0 -3.938347 3.410139 0.846307 9 7 0 8.794327 0.587301 -1.735621 10 6 0 -1.523859 -0.145792 -0.105922 11 6 0 -0.842225 -1.500986 0.250492 12 6 0 -1.428113 0.829449 1.089840 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410773 -0.970471 15 6 0 0.517372 -1.309112 0.857998 16 6 0 -3.939321 -0.824078 0.434979 17 6 0 -3.439380 -0.163219 -1.786865 18 6 0 2.690226 -0.895023 1.030100 19 6 0 -5.271881 -1.034890 0.121640 20 6 0 -4.766071 -0.362096 -2.155132 21 6 0 -3.400029 2.371756 1.469688 22 6 0 2.418203 -1.093292 2.365018 23 6 0 -5.660565 -0.795972 -1.188547 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618071 -0.172454 26 6 0 5.138326 -0.426438 1.262522 27 6 0 4.131984 -0.414891 -0.932698 28 6 0 6.369665 -0.127670 0.707281 29 6 0 5.358968 -0.116127 -1.500428 30 6 0 6.491019 0.029980 -0.683475 31 6 0 7.755530 0.336211 -1.260685 32 1 0 -1.480881 -1.969965 1.007517 33 1 0 -0.388195 1.150042 1.199663 34 1 0 -1.755134 0.369007 2.022898 35 1 0 -0.120134 -1.965621 -1.733745 36 1 0 -1.752180 -2.572917 -1.399443 37 1 0 -0.343158 -3.381809 -0.694611 38 1 0 -1.067720 1.334347 -1.263665 39 1 0 -2.718091 0.171422 -2.524742 40 1 0 -5.976003 -1.370112 0.872767 41 1 0 -5.106191 -0.186375 -3.168930 42 1 0 -3.783650 1.870495 2.347731 43 1 0 3.092397 -1.056865 3.208857 44 1 0 -3.189179 4.403584 -0.905253 45 1 0 5.064199 -0.543763 2.339113 46 1 0 3.253757 -0.528298 -1.558774 47 1 0 7.242958 -0.014366 1.340701 48 1 0 5.451035 0.005824 -2.574539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429382 0.000000 3 F 8.750135 4.687463 0.000000 4 O 4.497763 4.261841 6.304154 0.000000 5 N 4.899471 3.419514 6.053742 2.984325 0.000000 6 N 2.573565 5.382423 8.719635 3.123590 4.944936 7 N 5.805564 4.562164 6.340283 2.859904 1.361115 8 N 6.986665 4.557357 5.835108 4.799822 2.196682 9 N 9.349198 12.933475 15.822790 9.619202 11.440645 10 C 3.769815 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123788 6.377932 2.386869 3.823048 12 C 3.503008 2.910088 6.372398 2.406350 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988469 4.116151 6.372167 2.818341 5.004320 15 C 1.755700 4.177103 7.841742 2.980806 4.315716 16 C 5.210297 1.357025 3.592764 3.735872 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620340 18 C 2.543062 6.291499 9.970669 4.342697 5.732602 19 C 6.532947 2.340383 2.347519 4.869799 4.340178 20 C 7.367198 4.114617 2.357874 4.143446 4.581884 21 C 5.764500 3.431604 5.731834 4.208827 1.345646 22 C 1.710367 6.014736 10.140988 5.030338 5.800768 23 C 7.480965 3.594937 1.344189 4.997545 4.859017 24 C 3.975581 7.679323 11.131290 5.174386 6.776420 25 C 6.931895 5.058046 6.174835 4.064903 2.089891 26 C 4.687793 8.733951 12.415674 6.486533 7.792113 27 C 4.985242 8.162280 11.110579 5.013116 7.062016 28 C 6.062704 10.024899 13.530483 7.443832 8.885688 29 C 6.297772 9.529345 12.338089 6.195721 8.250423 30 C 6.763713 10.391690 13.503828 7.325972 9.099299 31 C 8.182423 11.784296 14.765689 8.563807 10.369760 32 H 2.792861 2.384892 6.102438 3.303287 4.044394 33 H 3.169868 3.894487 7.417945 2.544594 2.078348 34 H 3.160428 2.315260 6.432881 3.354421 2.058552 35 H 4.442504 4.960861 6.900040 2.520125 5.199034 36 H 4.846363 3.915132 5.432129 3.124316 5.125777 37 H 3.965022 4.651466 7.072124 3.841187 5.918626 38 H 5.097747 4.559302 6.329153 0.973979 2.528318 39 H 6.397148 4.495188 4.500338 2.338649 3.879223 40 H 6.953990 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401244 42 H 5.637976 2.992640 5.760306 4.855215 2.130683 43 H 2.443894 6.818698 11.099036 6.059815 6.589668 44 H 7.884475 6.060910 6.605082 4.668810 3.130904 45 H 4.405024 8.662653 12.625255 6.917841 7.887922 46 H 4.927960 7.580417 10.212316 4.181760 6.528932 47 H 6.755946 10.860363 14.509670 8.450675 9.721902 48 H 7.127423 10.038500 12.483594 6.421102 8.672899 6 7 8 9 10 6 N 0.000000 7 N 5.282383 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620521 11.151119 13.294953 0.000000 10 C 3.259564 2.981926 4.402401 10.471786 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661383 2.431656 3.608399 10.608495 1.545997 13 C 4.680507 3.328912 4.134723 11.886440 1.529507 14 C 2.976530 5.407427 6.876424 10.042918 2.541845 15 C 1.301390 4.945004 6.490370 8.878695 2.539504 16 C 5.548851 4.139130 4.254149 12.994202 2.566535 17 C 5.484105 3.630432 4.466704 12.256815 2.548548 18 C 1.377976 6.117402 7.906085 6.863422 4.428364 19 C 6.873100 5.025342 4.696992 14.280726 3.858750 20 C 6.819286 4.602780 4.891167 13.600064 3.841613 21 C 6.177107 2.211265 1.325379 12.734230 3.512920 22 C 2.318875 6.444843 7.936820 7.764959 4.747964 23 C 7.395706 5.194957 4.979762 14.531230 4.325176 24 C 2.452690 6.938221 8.890382 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343232 4.069024 26 C 3.742659 7.995541 9.862989 4.835584 6.807063 27 C 2.837468 6.983489 9.106369 4.835961 5.722284 28 C 4.879081 8.940581 10.899107 3.515387 7.935323 29 C 4.221964 8.044152 10.216741 3.514515 7.022737 30 C 5.079098 8.969970 11.069661 2.592845 8.037583 31 C 6.469244 10.143349 12.273353 1.169492 9.363379 32 H 3.324360 4.945860 5.916979 10.938205 2.137569 33 H 3.112328 2.718751 4.223326 9.656670 2.161821 34 H 4.066688 3.309073 3.924190 11.201127 2.202358 35 H 2.752088 5.345904 7.080552 9.272811 2.816386 36 H 4.023639 5.499849 6.754234 11.014935 2.759758 37 H 3.183554 6.416972 7.837752 10.016545 3.494627 38 H 3.848431 2.036527 4.123275 9.901555 1.933712 39 H 5.242448 3.559055 4.831385 11.546923 2.716155 40 H 7.614866 5.836247 5.196493 15.126064 4.719998 41 H 7.550348 5.200565 5.515514 13.995619 4.713466 42 H 6.480416 3.238616 2.156087 13.286303 3.897753 43 H 3.361932 7.264605 8.658356 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603886 4.910095 45 H 4.100911 8.245059 9.945232 5.638849 7.038401 46 H 2.461076 6.383274 8.545294 5.654534 5.008263 47 H 5.844816 9.812748 11.704411 3.497500 8.886342 48 H 4.853849 8.324539 10.557085 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501462 2.900363 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821073 4.502924 17 C 3.561693 3.647741 1.396625 3.591206 4.895331 18 C 3.667859 4.465209 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841725 5.842335 20 C 4.741378 4.805370 2.441106 4.652809 6.155532 21 C 4.798639 2.532084 3.406116 5.983010 5.410082 22 C 3.907407 4.485216 6.150299 4.791930 2.435333 23 C 5.077822 5.074119 2.795738 5.164310 6.528290 24 C 4.932439 5.641509 7.049991 5.295447 3.580022 25 C 5.598202 3.472840 4.017871 6.504815 6.180400 26 C 6.160021 6.687690 8.310162 6.611717 4.721860 27 C 5.227074 6.045968 7.132038 5.283660 4.131784 28 C 7.355679 7.865607 9.434814 7.672052 5.972257 29 C 6.590778 7.325850 8.410812 6.556581 5.516016 30 C 7.549346 8.154536 9.488185 7.656225 6.312984 31 C 8.920781 9.492500 10.793675 8.952396 7.719250 32 H 1.095860 2.801121 2.645588 2.150891 2.110000 33 H 2.852195 1.093742 3.456586 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055709 35 H 2.162059 4.182805 3.502143 1.090987 2.748555 36 H 2.167795 4.228196 2.671634 1.092982 3.441527 37 H 2.163280 4.700647 3.999801 1.092161 2.728952 38 H 3.222209 2.433884 2.692245 3.769157 3.741905 39 H 3.744027 3.893872 2.131677 3.594075 4.909494 40 H 5.173010 5.056530 3.427959 5.629083 6.493679 41 H 5.621570 5.718153 3.426278 5.354440 7.007222 42 H 4.941384 2.866116 3.708876 6.203372 5.552296 43 H 4.942714 5.336987 7.144182 5.843053 3.495843 44 H 6.458164 4.456028 4.813057 7.234662 7.034377 45 H 6.337544 6.752519 8.532560 6.954211 4.842839 46 H 4.582208 5.547841 6.332993 4.472195 3.733397 47 H 8.292695 8.715643 10.397205 8.667905 6.866067 48 H 7.060906 7.837647 8.700739 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656583 6.785492 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125643 2.427383 0.000000 21 C 3.402178 4.127080 6.925048 4.114158 4.741238 22 C 6.649485 7.239783 1.376703 8.010840 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941666 7.779527 1.463878 9.287672 9.147624 25 C 4.567277 4.128200 7.414642 5.156694 4.759678 26 C 9.123959 9.107420 2.503355 10.490197 10.477671 27 C 8.196581 7.623549 2.482292 9.483075 8.981788 28 C 10.336069 10.121235 3.772442 11.691519 11.500130 29 C 9.523927 8.803136 3.759314 10.793062 10.149166 30 C 10.524845 9.993380 4.270598 11.838411 11.359647 31 C 11.873967 11.218391 5.693939 13.172098 12.572914 32 H 2.772145 3.861169 4.307452 4.003851 4.835294 33 H 4.134294 4.466960 3.699691 5.457696 5.719004 34 H 2.952222 4.199315 4.727012 4.237124 5.201556 35 H 4.537916 3.777416 4.084500 5.554207 4.932909 36 H 3.347705 2.967050 5.334133 4.131285 3.813442 37 H 4.555255 4.597710 4.284874 5.519656 5.551032 38 H 3.973699 2.853281 4.934938 5.020690 4.165385 39 H 3.352964 1.084760 6.559275 3.870448 2.148366 40 H 2.153575 3.868422 8.680668 1.082753 3.412947 41 H 3.841407 2.165386 8.883589 3.402247 1.083672 42 H 3.308108 4.620541 7.162074 3.951148 5.121073 43 H 7.562649 8.271636 2.221467 8.915859 9.539948 44 H 5.448612 4.657845 8.147897 5.913472 5.173054 45 H 9.206936 9.459353 2.733614 10.582671 10.810432 46 H 7.470134 6.706966 2.674757 8.704420 8.043687 47 H 11.248082 11.131765 4.647516 12.615418 12.512336 48 H 9.895692 8.926841 4.628933 11.105557 10.232327 21 22 23 24 25 21 C 0.000000 22 C 6.830813 0.000000 23 C 4.712827 8.830783 0.000000 24 C 8.028587 2.531804 9.800418 0.000000 25 C 2.088026 7.664167 5.218726 8.242009 0.000000 26 C 8.987565 3.009861 11.079727 1.404598 9.261153 27 C 8.382606 3.777857 9.803300 1.404067 8.287914 28 C 10.113126 4.392558 12.197017 2.426399 10.192311 29 C 9.577640 4.954253 11.044889 2.426748 9.312880 30 C 10.390037 5.209883 12.190090 2.806823 10.223486 31 C 11.663828 6.608801 13.463975 4.230176 11.362841 32 H 4.769410 4.220690 4.865256 5.680620 5.927813 33 H 3.261387 3.777098 6.106423 4.772557 3.893306 34 H 2.650042 4.435325 5.188733 6.037728 4.135321 35 H 6.311303 4.899385 5.688734 4.866804 6.504462 36 H 5.949547 5.809695 4.298544 6.363707 6.447208 37 H 6.865287 4.714208 5.933409 5.295505 7.529832 38 H 3.739934 5.586809 5.063410 5.680979 3.226329 39 H 4.611072 7.203525 3.373340 7.386071 4.187532 40 H 4.581871 8.530308 2.162904 10.014674 5.867548 41 H 5.565231 9.384220 2.144960 9.807358 5.254038 42 H 1.081382 6.873668 4.810210 8.374311 3.149098 43 H 7.545313 1.080707 9.798958 2.938018 8.440662 44 H 3.132591 8.506059 5.763973 8.849603 1.081014 45 H 8.994404 2.702581 11.292854 2.164344 9.474671 46 H 7.864780 4.051359 8.926020 2.148192 7.686677 47 H 10.907951 5.048918 13.172278 3.409713 11.036762 48 H 10.014726 5.899606 11.226375 3.410428 9.560364 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747319 5.237174 6.895191 6.474840 7.219718 34 H 6.980737 6.633868 8.245599 7.953592 8.685530 35 H 6.244846 4.596406 7.173156 5.787540 6.985187 36 H 7.692366 6.284768 8.739673 7.524257 8.673985 37 H 6.527730 5.374587 7.590567 6.620292 7.638482 38 H 6.927986 5.496025 7.831783 6.592591 7.692369 39 H 8.742087 7.057045 9.650012 8.146827 9.392443 40 H 11.161127 10.312301 12.409133 11.648438 12.641551 41 H 11.164476 9.507725 12.112957 10.597565 11.862529 42 H 9.276596 8.868002 10.477287 10.116445 10.869431 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867912 8.764581 10.700655 9.687767 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546103 3.311393 0.000000 34 H 10.061596 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513019 1.773172 37 H 8.929325 2.486957 4.912023 4.842226 1.770630 38 H 8.879528 4.030813 2.561974 3.493697 3.465355 39 H 10.550911 4.311969 4.500811 4.652671 3.455721 40 H 14.000648 4.536971 6.138537 4.707768 6.437371 41 H 13.013007 5.810919 6.567351 6.204281 5.485092 42 H 12.187180 4.674190 3.655985 2.544574 6.692950 43 H 6.607744 5.156987 4.584956 5.190199 5.964521 44 H 11.681459 6.870159 4.781392 5.187326 7.118441 45 H 4.579974 6.829734 5.822020 6.887412 6.744417 46 H 4.593712 5.575038 4.867197 6.222741 3.671464 47 H 2.674480 8.946550 7.720766 9.032056 8.214301 48 H 2.673213 8.048995 7.046306 8.555536 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119403 4.649208 2.380427 0.000000 40 H 4.944731 6.183247 5.997473 4.953119 0.000000 41 H 4.480631 6.246562 4.717189 2.499204 4.300363 42 H 6.157280 6.977071 4.550375 5.269085 4.181324 43 H 6.856002 5.696092 6.559568 8.254975 9.369703 44 H 7.140080 8.291956 3.748234 4.555860 6.653068 45 H 8.034755 6.818907 7.355796 9.205031 11.167770 46 H 5.409737 4.671948 4.715050 6.089800 9.581728 47 H 9.745105 8.545837 8.813009 10.686377 13.296539 48 H 7.740610 6.970140 6.780673 8.170955 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034350 0.000000 43 H 10.423568 7.522699 0.000000 44 H 5.465061 4.165554 9.284428 0.000000 45 H 11.571650 9.171321 2.215340 10.154821 0.000000 46 H 8.520460 8.398814 4.799555 8.140145 4.297844 47 H 13.147921 11.231781 4.669472 11.549548 2.454400 48 H 10.575691 10.629447 6.335626 9.837687 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926103393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1956. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1956. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2672 1917. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000240 -0.000004327 -0.000002038 2 9 -0.000000171 -0.000003021 -0.000002000 3 9 0.000000268 0.000001963 -0.000002424 4 8 0.000000136 0.000001892 0.000000699 5 7 -0.000000357 -0.000001668 0.000002976 6 7 0.000000031 -0.000000327 -0.000001189 7 7 -0.000000070 0.000000247 0.000004370 8 7 -0.000000426 -0.000001758 0.000004952 9 7 0.000000228 0.000003294 0.000002389 10 6 0.000000003 0.000000014 -0.000000267 11 6 0.000000003 -0.000000453 -0.000002333 12 6 -0.000000247 -0.000001918 0.000001249 13 6 0.000000094 0.000000580 -0.000000835 14 6 0.000000295 0.000001460 -0.000003781 15 6 -0.000000081 -0.000001202 -0.000001888 16 6 -0.000000026 -0.000000966 -0.000001756 17 6 0.000000249 0.000002618 -0.000000593 18 6 -0.000000123 -0.000001607 -0.000000892 19 6 0.000000012 -0.000000562 -0.000002275 20 6 0.000000319 0.000003109 -0.000001084 21 6 -0.000000261 -0.000002468 0.000003631 22 6 -0.000000307 -0.000003504 -0.000001183 23 6 0.000000231 0.000001502 -0.000001894 24 6 -0.000000040 -0.000000526 -0.000000170 25 6 -0.000000204 0.000000066 0.000005587 26 6 -0.000000123 -0.000001713 0.000000245 27 6 0.000000176 0.000001738 0.000000109 28 6 -0.000000088 -0.000000753 0.000000810 29 6 0.000000276 0.000002727 0.000000816 30 6 0.000000141 0.000001469 0.000001166 31 6 -0.000000002 0.000002491 0.000001925 32 1 -0.000000027 -0.000001751 -0.000003188 33 1 -0.000000274 -0.000001957 0.000001960 34 1 -0.000000329 -0.000003384 0.000000508 35 1 0.000000369 0.000002737 -0.000002994 36 1 0.000000373 0.000002095 -0.000004192 37 1 0.000000312 0.000001052 -0.000005293 38 1 0.000000099 0.000001927 0.000002153 39 1 0.000000341 0.000003834 0.000000063 40 1 -0.000000042 -0.000001812 -0.000002883 41 1 0.000000465 0.000004721 -0.000000868 42 1 -0.000000472 -0.000004038 0.000002637 43 1 -0.000000413 -0.000004953 -0.000001052 44 1 -0.000000158 0.000001208 0.000006760 45 1 -0.000000318 -0.000003455 0.000000058 46 1 0.000000249 0.000002670 -0.000000197 47 1 -0.000000227 -0.000001722 0.000001214 48 1 0.000000355 0.000004436 0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000026 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= -3.64D-11 DEPred=-2.34D-12 R= 1.55D+01 Trust test= 1.55D+01 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00315 0.00490 0.00542 Eigenvalues --- 0.00726 0.00996 0.01327 0.01399 0.01545 Eigenvalues --- 0.01630 0.01804 0.01909 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02128 0.02156 0.02171 Eigenvalues --- 0.02173 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02276 0.02350 Eigenvalues --- 0.02418 0.02465 0.02773 0.02844 0.03897 Eigenvalues --- 0.04487 0.04955 0.05150 0.05409 0.05628 Eigenvalues --- 0.05662 0.05691 0.05978 0.06562 0.06884 Eigenvalues --- 0.07792 0.07876 0.08371 0.09253 0.12726 Eigenvalues --- 0.14494 0.15290 0.15725 0.15986 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16020 0.16059 0.16116 0.16390 0.17373 Eigenvalues --- 0.17793 0.19059 0.19472 0.20981 0.21988 Eigenvalues --- 0.22468 0.22820 0.23170 0.23535 0.23861 Eigenvalues --- 0.24055 0.24509 0.24586 0.24881 0.24979 Eigenvalues --- 0.25072 0.25458 0.25949 0.26246 0.27149 Eigenvalues --- 0.27398 0.28383 0.29357 0.30211 0.31156 Eigenvalues --- 0.32206 0.33046 0.33606 0.34041 0.34338 Eigenvalues --- 0.34488 0.34565 0.34617 0.34871 0.35241 Eigenvalues --- 0.35345 0.35377 0.35395 0.35535 0.35617 Eigenvalues --- 0.35628 0.35705 0.35915 0.35998 0.36429 Eigenvalues --- 0.36792 0.41304 0.41653 0.42097 0.42320 Eigenvalues --- 0.42677 0.43368 0.45121 0.45336 0.45950 Eigenvalues --- 0.46289 0.46699 0.47018 0.47347 0.47447 Eigenvalues --- 0.47991 0.48423 0.48994 0.49996 0.50997 Eigenvalues --- 0.52246 0.53070 0.54719 0.55125 0.59042 Eigenvalues --- 0.62834 0.64560 1.22065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.41586278D-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= 1.42634235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57214 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89961 0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A44 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 0.00000 0.00000 0.00000 0.00000 2.08206 A47 2.19992 -0.00000 0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A59 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2.09068 A78 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A84 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12958 0.00000 0.00000 0.00000 0.00000 -3.12958 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D5 -2.87978 0.00000 0.00000 0.00000 0.00000 -2.87978 D6 -0.80471 0.00000 0.00000 0.00000 0.00000 -0.80471 D7 1.31819 -0.00000 0.00000 0.00000 0.00000 1.31819 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01587 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 1.04828 -0.00000 0.00000 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D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.900674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455938 2.590361 2 9 0 -3.561574 -1.046953 1.719174 3 9 0 -6.947934 -0.992629 -1.521493 4 8 0 -0.807802 0.398216 -1.194846 5 7 0 -2.256835 1.996804 0.866951 6 7 0 1.600806 -1.023288 0.196113 7 7 0 -2.030687 2.790711 -0.215271 8 7 0 -3.938345 3.410137 0.846305 9 7 0 8.794329 0.587303 -1.735615 10 6 0 -1.523859 -0.145792 -0.105926 11 6 0 -0.842226 -1.500987 0.250487 12 6 0 -1.428111 0.829448 1.089836 13 6 0 -2.985931 -0.386778 -0.484957 14 6 0 -0.760059 -2.410773 -0.970475 15 6 0 0.517372 -1.309113 0.857995 16 6 0 -3.939320 -0.824078 0.434981 17 6 0 -3.439385 -0.163218 -1.786864 18 6 0 2.690225 -0.895025 1.030100 19 6 0 -5.271881 -1.034890 0.121646 20 6 0 -4.766077 -0.362094 -2.155128 21 6 0 -3.400025 2.371757 1.469688 22 6 0 2.418201 -1.093292 2.365017 23 6 0 -5.660568 -0.795971 -1.188541 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068484 3.618070 -0.172457 26 6 0 5.138325 -0.426436 1.262524 27 6 0 4.131986 -0.414892 -0.932697 28 6 0 6.369664 -0.127668 0.707285 29 6 0 5.358970 -0.116127 -1.500425 30 6 0 6.491020 0.029982 -0.683471 31 6 0 7.755531 0.336213 -1.260680 32 1 0 -1.480881 -1.969966 1.007513 33 1 0 -0.388192 1.150041 1.199657 34 1 0 -1.755130 0.369007 2.022895 35 1 0 -0.120132 -1.965621 -1.733749 36 1 0 -1.752179 -2.572917 -1.399448 37 1 0 -0.343157 -3.381809 -0.694615 38 1 0 -1.067721 1.334346 -1.263670 39 1 0 -2.718097 0.171423 -2.524742 40 1 0 -5.976001 -1.370113 0.872774 41 1 0 -5.106199 -0.186372 -3.168924 42 1 0 -3.783644 1.870497 2.347732 43 1 0 3.092394 -1.056865 3.208857 44 1 0 -3.189179 4.403581 -0.905257 45 1 0 5.064196 -0.543761 2.339115 46 1 0 3.253759 -0.528300 -1.558774 47 1 0 7.242956 -0.014363 1.340705 48 1 0 5.451038 0.005823 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429376 0.000000 3 F 8.750132 4.687463 0.000000 4 O 4.497767 4.261841 6.304155 0.000000 5 N 4.899472 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382420 8.719637 3.123593 4.944934 7 N 5.805566 4.562166 6.340283 2.859903 1.361115 8 N 6.986666 4.557358 5.835104 4.799820 2.196682 9 N 9.349198 12.933471 15.822796 9.619205 11.440641 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123786 6.377932 2.386870 3.823047 12 C 3.503009 2.910088 6.372398 2.406349 1.448855 13 C 4.964628 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116152 6.372170 2.818340 5.004320 15 C 1.755700 4.177099 7.841742 2.980808 4.315715 16 C 5.210293 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291494 9.970670 4.342701 5.732599 19 C 6.532942 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143447 4.581883 21 C 5.764500 3.431607 5.731834 4.208827 1.345646 22 C 1.710367 6.014729 10.140985 5.030340 5.800764 23 C 7.480963 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679319 11.131292 5.174389 6.776417 25 C 6.931897 5.058048 6.174833 4.064901 2.089891 26 C 4.687793 8.733945 12.415675 6.486536 7.792109 27 C 4.985242 8.162278 11.110584 5.013119 7.062014 28 C 6.062704 10.024893 13.530485 7.443835 8.885683 29 C 6.297772 9.529342 12.338095 6.195725 8.250421 30 C 6.763713 10.391686 13.503833 7.325975 9.099295 31 C 8.182423 11.784292 14.765694 8.563810 10.369756 32 H 2.792861 2.384889 6.102436 3.303287 4.044395 33 H 3.169871 3.894487 7.417945 2.544594 2.078348 34 H 3.160426 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960861 6.900046 2.520125 5.199034 36 H 4.846362 3.915134 5.432134 3.124314 5.125777 37 H 3.965020 4.651466 7.072127 3.841187 5.918626 38 H 5.097750 4.559303 6.329154 0.973979 2.528317 39 H 6.397151 4.495188 4.500338 2.338650 3.879222 40 H 6.953984 2.578815 2.611448 5.840575 5.016808 41 H 8.319658 5.198074 2.599244 4.766020 5.401243 42 H 5.637974 2.992643 5.760306 4.855214 2.130683 43 H 2.443894 6.818690 11.099032 6.059818 6.589664 44 H 7.884477 6.060911 6.605079 4.668808 3.130904 45 H 4.405024 8.662646 12.625254 6.917844 7.887917 46 H 4.927960 7.580416 10.212322 4.181764 6.528931 47 H 6.755946 10.860357 14.509671 8.450678 9.721897 48 H 7.127423 10.038499 12.483602 6.421105 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151117 13.294950 0.000000 10 C 3.259564 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608399 10.608491 1.545997 13 C 4.680508 3.328912 4.134721 11.886442 1.529507 14 C 2.976530 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945003 6.490368 8.878695 2.539505 16 C 5.548851 4.139131 4.254147 12.994202 2.566535 17 C 5.484108 3.630431 4.466700 12.256821 2.548548 18 C 1.377976 6.117401 7.906082 6.863422 4.428364 19 C 6.873100 5.025343 4.696990 14.280727 3.858750 20 C 6.819289 4.602780 4.891162 13.600071 3.841613 21 C 6.177105 2.211265 1.325379 12.734225 3.512920 22 C 2.318875 6.444841 7.936816 7.764959 4.747963 23 C 7.395708 5.194957 4.979759 14.531234 4.325176 24 C 2.452690 6.938219 8.890379 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343230 4.069023 26 C 3.742660 7.995539 9.862985 4.835584 6.807063 27 C 2.837468 6.983489 9.106368 4.835961 5.722285 28 C 4.879081 8.940578 10.899103 3.515387 7.935323 29 C 4.221964 8.044151 10.216739 3.514515 7.022738 30 C 5.079098 8.969968 11.069658 2.592845 8.037583 31 C 6.469244 10.143347 12.273350 1.169492 9.363379 32 H 3.324360 4.945860 5.916978 10.938205 2.137570 33 H 3.112326 2.718751 4.223326 9.656665 2.161821 34 H 4.066685 3.309073 3.924190 11.201122 2.202358 35 H 2.752088 5.345903 7.080551 9.272812 2.816386 36 H 4.023639 5.499849 6.754233 11.014936 2.759758 37 H 3.183554 6.416972 7.837752 10.016546 3.494627 38 H 3.848434 2.036526 4.123273 9.901557 1.933712 39 H 5.242453 3.559053 4.831380 11.546931 2.716156 40 H 7.614865 5.836249 5.196493 15.126064 4.719998 41 H 7.550352 5.200564 5.515508 13.995628 4.713466 42 H 6.480413 3.238616 2.156087 13.286298 3.897754 43 H 3.361932 7.264602 8.658351 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603885 4.910094 45 H 4.100911 8.245056 9.945227 5.638849 7.038400 46 H 2.461076 6.383275 8.545294 5.654534 5.008265 47 H 5.844816 9.812744 11.704407 3.497500 8.886342 48 H 4.853849 8.324538 10.557084 3.495640 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821075 4.502922 17 C 3.561694 3.647741 1.396625 3.591210 4.895333 18 C 3.667859 4.465206 5.896817 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841727 5.842333 20 C 4.741378 4.805370 2.441106 4.652813 6.155533 21 C 4.798639 2.532084 3.406116 5.983011 5.410080 22 C 3.907407 4.485213 6.150297 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164313 6.528290 24 C 4.932439 5.641506 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017869 6.504814 6.180399 26 C 6.160021 6.687686 8.310162 6.611717 4.721861 27 C 5.227074 6.045965 7.132040 5.283660 4.131785 28 C 7.355679 7.865603 9.434815 7.672053 5.972257 29 C 6.590779 7.325847 8.410815 6.556582 5.516017 30 C 7.549347 8.154532 9.488187 7.656226 6.312984 31 C 8.920782 9.492496 10.793677 8.952397 7.719250 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055707 35 H 2.162059 4.182804 3.502146 1.090987 2.748555 36 H 2.167795 4.228196 2.671637 1.092982 3.441527 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769156 3.741906 39 H 3.744028 3.893872 2.131677 3.594078 4.909497 40 H 5.173009 5.056530 3.427959 5.629085 6.493677 41 H 5.621571 5.718152 3.426278 5.354444 7.007223 42 H 4.941384 2.866116 3.708876 6.203373 5.552294 43 H 4.942714 5.336983 7.144180 5.843054 3.495843 44 H 6.458162 4.456027 4.813055 7.234660 7.034376 45 H 6.337544 6.752514 8.532559 6.954212 4.842839 46 H 4.582209 5.547839 6.332996 4.472196 3.733398 47 H 8.292695 8.715639 10.397205 8.667906 6.866067 48 H 7.060907 7.837644 8.700742 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785495 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402179 4.127078 6.925044 4.114159 4.741237 22 C 6.649481 7.239784 1.376703 8.010836 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941664 7.779531 1.463878 9.287671 9.147628 25 C 4.567276 4.128197 7.414640 5.156693 4.759675 26 C 9.123957 9.107423 2.503355 10.490195 10.477674 27 C 8.196582 7.623555 2.482292 9.483076 8.981795 28 C 10.336068 10.121239 3.772442 11.691518 11.500134 29 C 9.523928 8.803142 3.759314 10.793064 10.149173 30 C 10.524844 9.993385 4.270598 11.838412 11.359653 31 C 11.873966 11.218397 5.693939 13.172099 12.572920 32 H 2.772143 3.861168 4.307451 4.003849 4.835293 33 H 4.134294 4.466960 3.699688 5.457696 5.719004 34 H 2.952221 4.199314 4.727007 4.237123 5.201555 35 H 4.537918 3.777422 4.084501 5.554211 4.932916 36 H 3.347709 2.967053 5.334133 4.131290 3.813446 37 H 4.555257 4.597713 4.284874 5.519658 5.551035 38 H 3.973700 2.853282 4.934940 5.020690 4.165386 39 H 3.352964 1.084760 6.559280 3.870448 2.148366 40 H 2.153575 3.868422 8.680665 1.082753 3.412947 41 H 3.841407 2.165386 8.883592 3.402247 1.083672 42 H 3.308109 4.620540 7.162069 3.951149 5.121072 43 H 7.562644 8.271636 2.221467 8.915854 9.539947 44 H 5.448612 4.657841 8.147896 5.913471 5.173050 45 H 9.206933 9.459355 2.733614 10.582668 10.810434 46 H 7.470136 6.706973 2.674757 8.704423 8.043695 47 H 11.248079 11.131768 4.647516 12.615416 12.512339 48 H 9.895694 8.926848 4.628933 11.105560 10.232336 21 22 23 24 25 21 C 0.000000 22 C 6.830808 0.000000 23 C 4.712827 8.830780 0.000000 24 C 8.028583 2.531804 9.800420 0.000000 25 C 2.088026 7.664165 5.218724 8.242007 0.000000 26 C 8.987559 3.009861 11.079727 1.404598 9.261151 27 C 8.382603 3.777857 9.803305 1.404067 8.287913 28 C 10.113120 4.392558 12.197019 2.426399 10.192308 29 C 9.577637 4.954253 11.044894 2.426748 9.312879 30 C 10.390032 5.209883 12.190094 2.806823 10.223484 31 C 11.663823 6.608801 13.463980 4.230176 11.362839 32 H 4.769411 4.220689 4.865254 5.680620 5.927812 33 H 3.261387 3.777096 6.106423 4.772552 3.893306 34 H 2.650042 4.435320 5.188732 6.037723 4.135321 35 H 6.311303 4.899386 5.688740 4.866805 6.504461 36 H 5.949549 5.809695 4.298549 6.363707 6.447207 37 H 6.865288 4.714208 5.933412 5.295506 7.529831 38 H 3.739933 5.586811 5.063411 5.680981 3.226327 39 H 4.611070 7.203528 3.373340 7.386077 4.187528 40 H 4.581872 8.530302 2.162904 10.014671 5.867549 41 H 5.565229 9.384221 2.144960 9.807364 5.254034 42 H 1.081382 6.873662 4.810210 8.374306 3.149098 43 H 7.545307 1.080707 9.798955 2.938017 8.440658 44 H 3.132591 8.506058 5.763970 8.849603 1.081014 45 H 8.994397 2.702581 11.292853 2.164344 9.474667 46 H 7.864779 4.051359 8.926026 2.148192 7.686677 47 H 10.907944 5.048917 13.172279 3.409713 11.036758 48 H 10.014724 5.899606 11.226381 3.410428 9.560364 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747314 5.237170 6.895186 6.474836 7.219713 34 H 6.980731 6.633864 8.245592 7.953588 8.685525 35 H 6.244847 4.596407 7.173157 5.787541 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527731 5.374587 7.590568 6.620292 7.638483 38 H 6.927988 5.496028 7.831785 6.592594 7.692371 39 H 8.742093 7.057053 9.650019 8.146835 9.392450 40 H 11.161123 10.312302 12.409130 11.648439 12.641550 41 H 11.164481 9.507733 12.112963 10.597575 11.862537 42 H 9.276589 8.867999 10.477280 10.116441 10.869425 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867911 8.764581 10.700654 9.687768 10.624679 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546098 3.311395 0.000000 34 H 10.061590 2.564568 1.776585 0.000000 35 H 8.218777 3.060420 4.287665 4.715514 0.000000 36 H 9.943784 2.496119 4.740909 4.513021 1.773172 37 H 8.929326 2.486957 4.912022 4.842226 1.770630 38 H 8.879530 4.030813 2.561973 3.493696 3.465354 39 H 10.550919 4.311969 4.500811 4.652671 3.455727 40 H 14.000648 4.536968 6.138537 4.707767 6.437375 41 H 13.013016 5.810917 6.567350 6.204280 5.485099 42 H 12.187174 4.674191 3.655985 2.544574 6.692952 43 H 6.607743 5.156987 4.584953 5.190193 5.964522 44 H 11.681459 6.870158 4.781392 5.187326 7.118439 45 H 4.579974 6.829734 5.822016 6.887405 6.744418 46 H 4.593712 5.575038 4.867194 6.222739 3.671464 47 H 2.674480 8.946549 7.720761 9.032049 8.214302 48 H 2.673212 8.048995 7.046302 8.555532 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969083 4.805303 0.000000 39 H 3.119405 4.649211 2.380427 0.000000 40 H 4.944735 6.183249 5.997474 4.953119 0.000000 41 H 4.480635 6.246566 4.717190 2.499204 4.300363 42 H 6.157283 6.977073 4.550375 5.269084 4.181325 43 H 6.856003 5.696093 6.559569 8.254978 9.369696 44 H 7.140078 8.291955 3.748232 4.555855 6.653068 45 H 8.034755 6.818908 7.355798 9.205036 11.167765 46 H 5.409737 4.671948 4.715054 6.089809 9.581730 47 H 9.745106 8.545838 8.813010 10.686383 13.296536 48 H 7.740611 6.970140 6.780676 8.170965 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522691 0.000000 44 H 5.465055 4.165554 9.284425 0.000000 45 H 11.571653 9.171313 2.215340 10.154819 0.000000 46 H 8.520469 8.398813 4.799555 8.140146 4.297844 47 H 13.147927 11.231772 4.669472 11.549546 2.454400 48 H 10.575702 10.629444 6.335625 9.837688 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926968290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1271 576. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000356 -0.000003952 -0.000002047 2 9 -0.000000245 -0.000002983 -0.000002157 3 9 0.000000250 0.000001957 -0.000002435 4 8 0.000000170 0.000001764 0.000000669 5 7 -0.000000242 -0.000001472 0.000003210 6 7 0.000000073 -0.000000162 -0.000001233 7 7 -0.000000215 0.000000230 0.000004200 8 7 -0.000000240 -0.000001609 0.000005211 9 7 0.000000321 0.000003358 0.000002351 10 6 0.000000040 0.000000055 -0.000000263 11 6 0.000000093 -0.000000541 -0.000002362 12 6 -0.000000168 -0.000001886 0.000001349 13 6 0.000000044 0.000000523 -0.000000870 14 6 0.000000280 0.000001484 -0.000003797 15 6 -0.000000097 -0.000001538 -0.000001796 16 6 0.000000012 -0.000001026 -0.000001511 17 6 0.000000257 0.000002617 -0.000000628 18 6 -0.000000034 -0.000001404 -0.000000863 19 6 0.000000104 -0.000000561 -0.000002199 20 6 0.000000352 0.000003134 -0.000001132 21 6 -0.000000577 -0.000002684 0.000003381 22 6 -0.000000271 -0.000003822 -0.000001265 23 6 0.000000193 0.000001518 -0.000001947 24 6 -0.000000034 -0.000000490 -0.000000126 25 6 -0.000000191 0.000000003 0.000005484 26 6 -0.000000199 -0.000001737 0.000000228 27 6 0.000000200 0.000001730 0.000000117 28 6 -0.000000118 -0.000000745 0.000000800 29 6 0.000000344 0.000002728 0.000000857 30 6 0.000000233 0.000001537 0.000001041 31 6 -0.000000242 0.000002349 0.000002029 32 1 -0.000000034 -0.000001725 -0.000003196 33 1 -0.000000234 -0.000001987 0.000001970 34 1 -0.000000336 -0.000003393 0.000000525 35 1 0.000000369 0.000002742 -0.000002987 36 1 0.000000339 0.000002101 -0.000004205 37 1 0.000000301 0.000001069 -0.000005284 38 1 0.000000065 0.000001943 0.000002182 39 1 0.000000359 0.000003845 0.000000054 40 1 -0.000000058 -0.000001815 -0.000002882 41 1 0.000000464 0.000004718 -0.000000858 42 1 -0.000000454 -0.000004028 0.000002594 43 1 -0.000000406 -0.000004996 -0.000001065 44 1 -0.000000157 0.000001221 0.000006778 45 1 -0.000000312 -0.000003457 0.000000038 46 1 0.000000237 0.000002675 -0.000000202 47 1 -0.000000220 -0.000001722 0.000001228 48 1 0.000000337 0.000004435 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000036 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= 9.55D-12 DEPred=-1.90D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00312 0.00490 0.00541 Eigenvalues --- 0.00729 0.00997 0.01327 0.01398 0.01546 Eigenvalues --- 0.01629 0.01804 0.01910 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02173 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02276 0.02349 Eigenvalues --- 0.02416 0.02465 0.02802 0.02844 0.03897 Eigenvalues --- 0.04493 0.04955 0.05154 0.05412 0.05628 Eigenvalues --- 0.05664 0.05695 0.05980 0.06570 0.06876 Eigenvalues --- 0.07791 0.07875 0.08374 0.09250 0.12721 Eigenvalues --- 0.14497 0.15280 0.15717 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16020 0.16060 0.16119 0.16390 0.17392 Eigenvalues --- 0.17810 0.19057 0.19471 0.20981 0.21985 Eigenvalues --- 0.22467 0.22825 0.23169 0.23534 0.23854 Eigenvalues --- 0.24062 0.24517 0.24591 0.24888 0.24979 Eigenvalues --- 0.25076 0.25469 0.25951 0.26256 0.27148 Eigenvalues --- 0.27399 0.28384 0.29340 0.30206 0.31171 Eigenvalues --- 0.32212 0.33046 0.33589 0.34038 0.34338 Eigenvalues --- 0.34489 0.34564 0.34616 0.34871 0.35233 Eigenvalues --- 0.35346 0.35377 0.35394 0.35533 0.35616 Eigenvalues --- 0.35628 0.35701 0.35916 0.35998 0.36417 Eigenvalues --- 0.36788 0.41293 0.41651 0.42032 0.42321 Eigenvalues --- 0.42685 0.43367 0.45118 0.45384 0.45941 Eigenvalues --- 0.46280 0.46700 0.47017 0.47345 0.47444 Eigenvalues --- 0.47996 0.48422 0.48990 0.49978 0.51032 Eigenvalues --- 0.52302 0.53098 0.54709 0.55144 0.59075 Eigenvalues --- 0.62812 0.64493 1.22024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.56991105D-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= 1.42728764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57214 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.731217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455933 2.590363 2 9 0 -3.561576 -1.046952 1.719174 3 9 0 -6.947932 -0.992630 -1.521498 4 8 0 -0.807801 0.398217 -1.194844 5 7 0 -2.256837 1.996804 0.866953 6 7 0 1.600806 -1.023286 0.196114 7 7 0 -2.030689 2.790711 -0.215269 8 7 0 -3.938347 3.410138 0.846307 9 7 0 8.794328 0.587301 -1.735618 10 6 0 -1.523859 -0.145792 -0.105924 11 6 0 -0.842225 -1.500986 0.250490 12 6 0 -1.428112 0.829449 1.089838 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410773 -0.970473 15 6 0 0.517372 -1.309112 0.857997 16 6 0 -3.939321 -0.824078 0.434980 17 6 0 -3.439382 -0.163218 -1.786865 18 6 0 2.690226 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121643 20 6 0 -4.766074 -0.362095 -2.155130 21 6 0 -3.400028 2.371756 1.469688 22 6 0 2.418203 -1.093293 2.365017 23 6 0 -5.660566 -0.795972 -1.188544 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068486 3.618070 -0.172455 26 6 0 5.138326 -0.426437 1.262523 27 6 0 4.131985 -0.414891 -0.932698 28 6 0 6.369665 -0.127670 0.707283 29 6 0 5.358970 -0.116127 -1.500427 30 6 0 6.491020 0.029980 -0.683473 31 6 0 7.755530 0.336211 -1.260683 32 1 0 -1.480881 -1.969965 1.007515 33 1 0 -0.388194 1.150042 1.199660 34 1 0 -1.755132 0.369008 2.022896 35 1 0 -0.120133 -1.965620 -1.733747 36 1 0 -1.752179 -2.572916 -1.399446 37 1 0 -0.343158 -3.381809 -0.694613 38 1 0 -1.067721 1.334347 -1.263667 39 1 0 -2.718093 0.171422 -2.524742 40 1 0 -5.976002 -1.370112 0.872770 41 1 0 -5.106194 -0.186374 -3.168927 42 1 0 -3.783647 1.870495 2.347732 43 1 0 3.092396 -1.056866 3.208857 44 1 0 -3.189181 4.403582 -0.905254 45 1 0 5.064198 -0.543762 2.339114 46 1 0 3.253758 -0.528298 -1.558774 47 1 0 7.242958 -0.014365 1.340703 48 1 0 5.451037 0.005823 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429379 0.000000 3 F 8.750133 4.687463 0.000000 4 O 4.497764 4.261841 6.304154 0.000000 5 N 4.899471 3.419514 6.053741 2.984325 0.000000 6 N 2.573565 5.382422 8.719636 3.123591 4.944936 7 N 5.805564 4.562164 6.340282 2.859904 1.361115 8 N 6.986664 4.557357 5.835106 4.799821 2.196682 9 N 9.349198 12.933473 15.822793 9.619203 11.440644 10 C 3.769815 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123788 6.377932 2.386869 3.823048 12 C 3.503008 2.910088 6.372398 2.406350 1.448855 13 C 4.964628 2.371790 4.139919 2.421653 2.835613 14 C 3.988469 4.116152 6.372168 2.818340 5.004320 15 C 1.755700 4.177101 7.841742 2.980807 4.315716 16 C 5.210295 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620340 18 C 2.543062 6.291497 9.970670 4.342699 5.732601 19 C 6.532944 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143446 4.581884 21 C 5.764499 3.431604 5.731833 4.208827 1.345646 22 C 1.710367 6.014733 10.140987 5.030339 5.800767 23 C 7.480964 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679321 11.131291 5.174388 6.776420 25 C 6.931895 5.058046 6.174834 4.064903 2.089891 26 C 4.687793 8.733949 12.415674 6.486534 7.792112 27 C 4.985243 8.162279 11.110582 5.013118 7.062016 28 C 6.062704 10.024897 13.530484 7.443834 8.885687 29 C 6.297772 9.529344 12.338092 6.195724 8.250423 30 C 6.763713 10.391688 13.503831 7.325974 9.099298 31 C 8.182423 11.784294 14.765691 8.563809 10.369759 32 H 2.792861 2.384891 6.102437 3.303287 4.044395 33 H 3.169869 3.894487 7.417945 2.544594 2.078348 34 H 3.160426 2.315260 6.432881 3.354421 2.058552 35 H 4.442504 4.960861 6.900043 2.520125 5.199034 36 H 4.846363 3.915133 5.432131 3.124314 5.125777 37 H 3.965022 4.651466 7.072125 3.841187 5.918626 38 H 5.097748 4.559302 6.329153 0.973979 2.528317 39 H 6.397149 4.495188 4.500338 2.338650 3.879223 40 H 6.953987 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401244 42 H 5.637974 2.992640 5.760306 4.855215 2.130683 43 H 2.443894 6.818695 11.099034 6.059817 6.589667 44 H 7.884475 6.060909 6.605079 4.668810 3.130904 45 H 4.405024 8.662650 12.625255 6.917843 7.887921 46 H 4.927960 7.580417 10.212319 4.181762 6.528932 47 H 6.755946 10.860360 14.509670 8.450677 9.721900 48 H 7.127423 10.038500 12.483598 6.421104 8.672899 6 7 8 9 10 6 N 0.000000 7 N 5.282383 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620520 11.151120 13.294953 0.000000 10 C 3.259564 2.981926 4.402401 10.471786 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661382 2.431656 3.608399 10.608493 1.545997 13 C 4.680508 3.328911 4.134722 11.886440 1.529507 14 C 2.976530 5.407427 6.876424 10.042918 2.541845 15 C 1.301390 4.945004 6.490369 8.878695 2.539505 16 C 5.548851 4.139130 4.254148 12.994202 2.566535 17 C 5.484106 3.630431 4.466703 12.256817 2.548548 18 C 1.377976 6.117403 7.906085 6.863421 4.428364 19 C 6.873100 5.025341 4.696990 14.280726 3.858750 20 C 6.819288 4.602779 4.891165 13.600067 3.841613 21 C 6.177107 2.211265 1.325378 12.734229 3.512920 22 C 2.318875 6.444843 7.936819 7.764959 4.747964 23 C 7.395707 5.194956 4.979760 14.531232 4.325176 24 C 2.452690 6.938221 8.890382 5.399666 5.567482 25 C 6.593961 1.327923 1.355644 12.343233 4.069024 26 C 3.742659 7.995542 9.862988 4.835583 6.807064 27 C 2.837468 6.983491 9.106370 4.835960 5.722285 28 C 4.879081 8.940582 10.899107 3.515386 7.935323 29 C 4.221964 8.044153 10.216741 3.514515 7.022738 30 C 5.079098 8.969971 11.069661 2.592845 8.037583 31 C 6.469244 10.143350 12.273353 1.169492 9.363379 32 H 3.324360 4.945860 5.916979 10.938204 2.137569 33 H 3.112327 2.718752 4.223326 9.656668 2.161821 34 H 4.066686 3.309073 3.924190 11.201124 2.202358 35 H 2.752088 5.345904 7.080552 9.272811 2.816386 36 H 4.023640 5.499849 6.754233 11.014935 2.759757 37 H 3.183555 6.416972 7.837752 10.016545 3.494627 38 H 3.848433 2.036527 4.123274 9.901557 1.933712 39 H 5.242450 3.559054 4.831384 11.546927 2.716156 40 H 7.614866 5.836247 5.196492 15.126064 4.719998 41 H 7.550350 5.200564 5.515512 13.995623 4.713466 42 H 6.480415 3.238616 2.156087 13.286301 3.897753 43 H 3.361932 7.264605 8.658355 7.724192 5.755661 44 H 7.321741 2.102269 2.148522 12.603888 4.910095 45 H 4.100911 8.245060 9.945231 5.638849 7.038401 46 H 2.461076 6.383276 8.545295 5.654534 5.008264 47 H 5.844816 9.812748 11.704411 3.497500 8.886342 48 H 4.853849 8.324540 10.557086 3.495640 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047423 0.000000 15 C 1.501462 2.900363 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821074 4.502923 17 C 3.561693 3.647741 1.396625 3.591207 4.895332 18 C 3.667859 4.465208 5.896817 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841726 5.842334 20 C 4.741378 4.805370 2.441106 4.652810 6.155532 21 C 4.798639 2.532084 3.406115 5.983010 5.410081 22 C 3.907407 4.485215 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164311 6.528290 24 C 4.932439 5.641508 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180400 26 C 6.160021 6.687689 8.310162 6.611717 4.721861 27 C 5.227074 6.045967 7.132039 5.283660 4.131785 28 C 7.355679 7.865606 9.434815 7.672052 5.972257 29 C 6.590779 7.325849 8.410814 6.556581 5.516017 30 C 7.549346 8.154535 9.488187 7.656226 6.312984 31 C 8.920781 9.492498 10.793676 8.952396 7.719250 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852196 1.093742 3.456585 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055708 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441528 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692245 3.769156 3.741905 39 H 3.744027 3.893872 2.131677 3.594076 4.909495 40 H 5.173010 5.056530 3.427959 5.629084 6.493678 41 H 5.621570 5.718152 3.426278 5.354441 7.007222 42 H 4.941384 2.866116 3.708875 6.203372 5.552295 43 H 4.942714 5.336986 7.144181 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034377 45 H 6.337544 6.752517 8.532560 6.954212 4.842839 46 H 4.582209 5.547840 6.332995 4.472196 3.733398 47 H 8.292695 8.715642 10.397205 8.667905 6.866067 48 H 7.060906 7.837646 8.700741 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785494 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402178 4.127079 6.925047 4.114158 4.741237 22 C 6.649483 7.239784 1.376703 8.010838 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779529 1.463878 9.287671 9.147626 25 C 4.567276 4.128199 7.414642 5.156692 4.759676 26 C 9.123958 9.107421 2.503355 10.490196 10.477672 27 C 8.196582 7.623552 2.482292 9.483076 8.981792 28 C 10.336069 10.121237 3.772442 11.691519 11.500132 29 C 9.523928 8.803139 3.759314 10.793063 10.149169 30 C 10.524845 9.993382 4.270597 11.838412 11.359650 31 C 11.873966 11.218394 5.693938 13.172098 12.572916 32 H 2.772144 3.861168 4.307452 4.003850 4.835293 33 H 4.134294 4.466960 3.699691 5.457696 5.719004 34 H 2.952221 4.199315 4.727010 4.237123 5.201556 35 H 4.537917 3.777418 4.084500 5.554209 4.932912 36 H 3.347707 2.967051 5.334133 4.131287 3.813443 37 H 4.555256 4.597711 4.284875 5.519657 5.551033 38 H 3.973699 2.853281 4.934939 5.020689 4.165385 39 H 3.352964 1.084760 6.559278 3.870448 2.148366 40 H 2.153575 3.868422 8.680666 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308108 4.620541 7.162072 3.951148 5.121073 43 H 7.562646 8.271636 2.221467 8.915856 9.539948 44 H 5.448611 4.657844 8.147898 5.913471 5.173052 45 H 9.206935 9.459355 2.733614 10.582670 10.810433 46 H 7.470135 6.706969 2.674757 8.704421 8.043691 47 H 11.248081 11.131766 4.647516 12.615417 12.512338 48 H 9.895693 8.926844 4.628932 11.105558 10.232331 21 22 23 24 25 21 C 0.000000 22 C 6.830811 0.000000 23 C 4.712826 8.830782 0.000000 24 C 8.028586 2.531804 9.800420 0.000000 25 C 2.088026 7.664167 5.218724 8.242009 0.000000 26 C 8.987563 3.009861 11.079727 1.404598 9.261154 27 C 8.382606 3.777857 9.803303 1.404067 8.287915 28 C 10.113125 4.392558 12.197018 2.426399 10.192311 29 C 9.577640 4.954253 11.044892 2.426747 9.312881 30 C 10.390036 5.209883 12.190092 2.806823 10.223487 31 C 11.663826 6.608801 13.463977 4.230175 11.362842 32 H 4.769410 4.220690 4.865255 5.680620 5.927813 33 H 3.261387 3.777098 6.106423 4.772555 3.893306 34 H 2.650042 4.435323 5.188732 6.037726 4.135321 35 H 6.311303 4.899385 5.688737 4.866805 6.504461 36 H 5.949547 5.809695 4.298546 6.363707 6.447207 37 H 6.865287 4.714208 5.933410 5.295505 7.529832 38 H 3.739934 5.586811 5.063410 5.680981 3.226329 39 H 4.611071 7.203526 3.373340 7.386074 4.187531 40 H 4.581870 8.530305 2.162904 10.014673 5.867547 41 H 5.565230 9.384221 2.144960 9.807361 5.254036 42 H 1.081382 6.873666 4.810209 8.374310 3.149098 43 H 7.545311 1.080707 9.798956 2.938018 8.440662 44 H 3.132591 8.506060 5.763971 8.849604 1.081014 45 H 8.994402 2.702581 11.292854 2.164344 9.474671 46 H 7.864780 4.051359 8.926023 2.148192 7.686679 47 H 10.907949 5.048917 13.172279 3.409713 11.036762 48 H 10.014726 5.899605 11.226378 3.410427 9.560366 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715078 2.451264 2.450630 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747317 5.237173 6.895190 6.474839 7.219717 34 H 6.980735 6.633866 8.245596 7.953591 8.685528 35 H 6.244846 4.596406 7.173156 5.787541 6.985187 36 H 7.692367 6.284769 8.739673 7.524257 8.673985 37 H 6.527730 5.374587 7.590568 6.620292 7.638482 38 H 6.927988 5.496028 7.831785 6.592594 7.692371 39 H 8.742090 7.057049 9.650015 8.146831 9.392447 40 H 11.161125 10.312302 12.409132 11.648439 12.641551 41 H 11.164478 9.507729 12.112960 10.597570 11.862533 42 H 9.276593 8.868001 10.477285 10.116444 10.869429 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867913 8.764583 10.700657 9.687770 10.624682 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873550 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084925 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546101 3.311394 0.000000 34 H 10.061593 2.564567 1.776585 0.000000 35 H 8.218776 3.060420 4.287667 4.715515 0.000000 36 H 9.943783 2.496119 4.740909 4.513020 1.773173 37 H 8.929325 2.486957 4.912023 4.842226 1.770630 38 H 8.879530 4.030812 2.561973 3.493696 3.465354 39 H 10.550914 4.311969 4.500811 4.652671 3.455723 40 H 14.000648 4.536970 6.138537 4.707767 6.437373 41 H 13.013011 5.810918 6.567351 6.204281 5.485095 42 H 12.187178 4.674190 3.655985 2.544574 6.692951 43 H 6.607743 5.156987 4.584956 5.190197 5.964521 44 H 11.681461 6.870159 4.781393 5.187326 7.118440 45 H 4.579973 6.829734 5.822019 6.887409 6.744417 46 H 4.593712 5.575038 4.867196 6.222741 3.671464 47 H 2.674479 8.946549 7.720765 9.032053 8.214301 48 H 2.673212 8.048995 7.046305 8.555534 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969083 4.805303 0.000000 39 H 3.119403 4.649208 2.380427 0.000000 40 H 4.944733 6.183248 5.997473 4.953119 0.000000 41 H 4.480632 6.246563 4.717189 2.499204 4.300363 42 H 6.157280 6.977071 4.550375 5.269085 4.181323 43 H 6.856002 5.696092 6.559569 8.254976 9.369699 44 H 7.140079 8.291956 3.748234 4.555858 6.653066 45 H 8.034755 6.818908 7.355798 9.205033 11.167768 46 H 5.409737 4.671948 4.715052 6.089804 9.581729 47 H 9.745106 8.545837 8.813011 10.686380 13.296538 48 H 7.740611 6.970140 6.780675 8.170960 12.014755 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423568 7.522696 0.000000 44 H 5.465058 4.165554 9.284428 0.000000 45 H 11.571652 9.171318 2.215340 10.154822 0.000000 46 H 8.520464 8.398814 4.799555 8.140147 4.297844 47 H 13.147924 11.231778 4.669472 11.549549 2.454400 48 H 10.575697 10.629446 6.335625 9.837690 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935730 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926855892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3243 561. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2333 2251. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000241 -0.000004298 -0.000002033 2 9 -0.000000183 -0.000003021 -0.000001999 3 9 0.000000278 0.000001965 -0.000002421 4 8 0.000000124 0.000001882 0.000000706 5 7 -0.000000308 -0.000001677 0.000003001 6 7 0.000000019 -0.000000316 -0.000001207 7 7 -0.000000143 0.000000223 0.000004432 8 7 -0.000000441 -0.000001708 0.000004983 9 7 0.000000103 0.000003264 0.000002446 10 6 0.000000001 0.000000031 -0.000000271 11 6 0.000000032 -0.000000462 -0.000002331 12 6 -0.000000236 -0.000001900 0.000001259 13 6 0.000000085 0.000000570 -0.000000876 14 6 0.000000291 0.000001468 -0.000003786 15 6 -0.000000051 -0.000001222 -0.000001884 16 6 -0.000000006 -0.000000965 -0.000001744 17 6 0.000000263 0.000002615 -0.000000569 18 6 -0.000000101 -0.000001589 -0.000000878 19 6 -0.000000006 -0.000000562 -0.000002295 20 6 0.000000322 0.000003108 -0.000001079 21 6 -0.000000243 -0.000002502 0.000003567 22 6 -0.000000309 -0.000003528 -0.000001207 23 6 0.000000231 0.000001499 -0.000001887 24 6 -0.000000065 -0.000000530 -0.000000167 25 6 -0.000000175 0.000000081 0.000005523 26 6 -0.000000221 -0.000001733 0.000000253 27 6 0.000000085 0.000001714 0.000000165 28 6 -0.000000131 -0.000000789 0.000001106 29 6 0.000000021 0.000002689 0.000000663 30 6 -0.000000036 0.000001427 0.000001258 31 6 0.000000628 0.000002641 0.000001643 32 1 -0.000000028 -0.000001756 -0.000003185 33 1 -0.000000276 -0.000001968 0.000001962 34 1 -0.000000327 -0.000003379 0.000000510 35 1 0.000000367 0.000002735 -0.000002988 36 1 0.000000373 0.000002096 -0.000004194 37 1 0.000000311 0.000001050 -0.000005293 38 1 0.000000106 0.000001922 0.000002144 39 1 0.000000342 0.000003837 0.000000065 40 1 -0.000000046 -0.000001811 -0.000002888 41 1 0.000000460 0.000004720 -0.000000865 42 1 -0.000000477 -0.000004045 0.000002643 43 1 -0.000000417 -0.000004957 -0.000001057 44 1 -0.000000170 0.000001217 0.000006765 45 1 -0.000000306 -0.000003452 0.000000045 46 1 0.000000273 0.000002675 -0.000000189 47 1 -0.000000163 -0.000001710 0.000001216 48 1 0.000000391 0.000004449 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006765 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000039 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= 2.27D-12 DEPred=-1.73D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00314 0.00490 0.00543 Eigenvalues --- 0.00726 0.00997 0.01327 0.01399 0.01546 Eigenvalues --- 0.01630 0.01804 0.01909 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02173 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02277 0.02349 Eigenvalues --- 0.02418 0.02466 0.02788 0.02854 0.03897 Eigenvalues --- 0.04515 0.04955 0.05152 0.05417 0.05628 Eigenvalues --- 0.05665 0.05707 0.05982 0.06577 0.06886 Eigenvalues --- 0.07798 0.07873 0.08376 0.09253 0.12723 Eigenvalues --- 0.14487 0.15289 0.15712 0.15986 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16021 0.16059 0.16119 0.16391 0.17379 Eigenvalues --- 0.17808 0.19052 0.19488 0.20974 0.21987 Eigenvalues --- 0.22466 0.22824 0.23172 0.23533 0.23859 Eigenvalues --- 0.24063 0.24518 0.24590 0.24885 0.24979 Eigenvalues --- 0.25072 0.25470 0.25953 0.26252 0.27155 Eigenvalues --- 0.27400 0.28392 0.29350 0.30215 0.31197 Eigenvalues --- 0.32208 0.33047 0.33592 0.34011 0.34338 Eigenvalues --- 0.34487 0.34564 0.34620 0.34868 0.35242 Eigenvalues --- 0.35345 0.35377 0.35397 0.35534 0.35617 Eigenvalues --- 0.35626 0.35699 0.35917 0.35996 0.36406 Eigenvalues --- 0.36776 0.41295 0.41641 0.42280 0.42358 Eigenvalues --- 0.42671 0.43361 0.45129 0.45352 0.45908 Eigenvalues --- 0.46331 0.46698 0.47017 0.47353 0.47440 Eigenvalues --- 0.47999 0.48420 0.48958 0.49974 0.51017 Eigenvalues --- 0.52277 0.53104 0.54701 0.55127 0.59078 Eigenvalues --- 0.62789 0.64559 1.22090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.51293750D-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= 1.42604530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 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-0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.559124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455938 2.590361 2 9 0 -3.561573 -1.046953 1.719174 3 9 0 -6.947934 -0.992628 -1.521492 4 8 0 -0.807802 0.398215 -1.194847 5 7 0 -2.256835 1.996804 0.866951 6 7 0 1.600806 -1.023288 0.196113 7 7 0 -2.030687 2.790711 -0.215271 8 7 0 -3.938344 3.410138 0.846305 9 7 0 8.794329 0.587304 -1.735614 10 6 0 -1.523859 -0.145793 -0.105926 11 6 0 -0.842226 -1.500987 0.250487 12 6 0 -1.428110 0.829448 1.089835 13 6 0 -2.985931 -0.386778 -0.484957 14 6 0 -0.760059 -2.410773 -0.970476 15 6 0 0.517372 -1.309114 0.857995 16 6 0 -3.939320 -0.824078 0.434981 17 6 0 -3.439385 -0.163218 -1.786864 18 6 0 2.690225 -0.895025 1.030099 19 6 0 -5.271881 -1.034889 0.121647 20 6 0 -4.766077 -0.362094 -2.155127 21 6 0 -3.400024 2.371757 1.469688 22 6 0 2.418201 -1.093293 2.365017 23 6 0 -5.660568 -0.795971 -1.188540 24 6 0 3.998458 -0.576512 0.455631 25 6 0 -3.068484 3.618070 -0.172457 26 6 0 5.138324 -0.426436 1.262524 27 6 0 4.131986 -0.414892 -0.932697 28 6 0 6.369664 -0.127668 0.707285 29 6 0 5.358970 -0.116127 -1.500425 30 6 0 6.491020 0.029982 -0.683471 31 6 0 7.755531 0.336214 -1.260679 32 1 0 -1.480881 -1.969967 1.007512 33 1 0 -0.388191 1.150041 1.199656 34 1 0 -1.755129 0.369007 2.022894 35 1 0 -0.120132 -1.965621 -1.733750 36 1 0 -1.752179 -2.572916 -1.399449 37 1 0 -0.343158 -3.381810 -0.694616 38 1 0 -1.067722 1.334346 -1.263670 39 1 0 -2.718098 0.171422 -2.524742 40 1 0 -5.976001 -1.370112 0.872775 41 1 0 -5.106200 -0.186372 -3.168924 42 1 0 -3.783643 1.870496 2.347732 43 1 0 3.092393 -1.056866 3.208857 44 1 0 -3.189179 4.403581 -0.905257 45 1 0 5.064195 -0.543760 2.339115 46 1 0 3.253759 -0.528301 -1.558774 47 1 0 7.242956 -0.014361 1.340706 48 1 0 5.451038 0.005823 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429375 0.000000 3 F 8.750131 4.687463 0.000000 4 O 4.497767 4.261841 6.304155 0.000000 5 N 4.899472 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382420 8.719637 3.123593 4.944934 7 N 5.805566 4.562165 6.340283 2.859904 1.361115 8 N 6.986665 4.557358 5.835104 4.799820 2.196682 9 N 9.349198 12.933472 15.822797 9.619205 11.440640 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386870 3.823047 12 C 3.503009 2.910088 6.372398 2.406349 1.448855 13 C 4.964628 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116153 6.372171 2.818340 5.004320 15 C 1.755700 4.177099 7.841742 2.980808 4.315715 16 C 5.210292 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617764 3.615005 2.755162 3.620339 18 C 2.543062 6.291493 9.970670 4.342701 5.732599 19 C 6.532942 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143446 4.581883 21 C 5.764499 3.431606 5.731833 4.208827 1.345646 22 C 1.710367 6.014729 10.140985 5.030340 5.800764 23 C 7.480962 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679318 11.131292 5.174389 6.776417 25 C 6.931896 5.058047 6.174833 4.064901 2.089891 26 C 4.687793 8.733945 12.415674 6.486536 7.792108 27 C 4.985242 8.162278 11.110584 5.013120 7.062013 28 C 6.062704 10.024893 13.530485 7.443835 8.885682 29 C 6.297772 9.529342 12.338096 6.195725 8.250420 30 C 6.763713 10.391686 13.503833 7.325975 9.099294 31 C 8.182423 11.784292 14.765695 8.563811 10.369756 32 H 2.792860 2.384889 6.102436 3.303287 4.044395 33 H 3.169871 3.894488 7.417945 2.544594 2.078348 34 H 3.160426 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960862 6.900047 2.520125 5.199034 36 H 4.846362 3.915135 5.432134 3.124313 5.125777 37 H 3.965020 4.651466 7.072127 3.841187 5.918626 38 H 5.097750 4.559303 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953983 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401243 42 H 5.637973 2.992643 5.760305 4.855214 2.130683 43 H 2.443894 6.818690 11.099032 6.059818 6.589663 44 H 7.884477 6.060910 6.605079 4.668808 3.130904 45 H 4.405024 8.662645 12.625254 6.917844 7.887916 46 H 4.927960 7.580416 10.212323 4.181765 6.528931 47 H 6.755946 10.860356 14.509671 8.450678 9.721895 48 H 7.127423 10.038499 12.483602 6.421106 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124619 2.269315 0.000000 9 N 7.620521 11.151117 13.294949 0.000000 10 C 3.259564 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661380 2.431656 3.608399 10.608490 1.545997 13 C 4.680508 3.328912 4.134721 11.886442 1.529507 14 C 2.976530 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945004 6.490368 8.878695 2.539505 16 C 5.548851 4.139131 4.254147 12.994203 2.566535 17 C 5.484108 3.630431 4.466700 12.256821 2.548548 18 C 1.377976 6.117401 7.906082 6.863422 4.428364 19 C 6.873100 5.025342 4.696990 14.280728 3.858750 20 C 6.819290 4.602780 4.891162 13.600072 3.841613 21 C 6.177105 2.211265 1.325378 12.734225 3.512920 22 C 2.318875 6.444841 7.936815 7.764959 4.747963 23 C 7.395708 5.194957 4.979758 14.531235 4.325176 24 C 2.452690 6.938219 8.890378 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343230 4.069023 26 C 3.742659 7.995538 9.862984 4.835584 6.807063 27 C 2.837468 6.983489 9.106367 4.835961 5.722285 28 C 4.879081 8.940578 10.899102 3.515387 7.935323 29 C 4.221964 8.044151 10.216739 3.514515 7.022738 30 C 5.079098 8.969968 11.069657 2.592845 8.037583 31 C 6.469244 10.143347 12.273350 1.169492 9.363379 32 H 3.324360 4.945860 5.916979 10.938205 2.137569 33 H 3.112325 2.718751 4.223326 9.656664 2.161821 34 H 4.066684 3.309073 3.924190 11.201121 2.202358 35 H 2.752088 5.345903 7.080551 9.272812 2.816387 36 H 4.023640 5.499849 6.754233 11.014937 2.759758 37 H 3.183555 6.416972 7.837752 10.016547 3.494627 38 H 3.848434 2.036527 4.123273 9.901558 1.933712 39 H 5.242453 3.559053 4.831381 11.546932 2.716156 40 H 7.614865 5.836248 5.196492 15.126064 4.719998 41 H 7.550353 5.200564 5.515508 13.995630 4.713466 42 H 6.480412 3.238616 2.156087 13.286297 3.897754 43 H 3.361932 7.264602 8.658351 7.724193 5.755660 44 H 7.321740 2.102269 2.148522 12.603886 4.910094 45 H 4.100911 8.245055 9.945226 5.638849 7.038400 46 H 2.461076 6.383275 8.545294 5.654534 5.008265 47 H 5.844816 9.812744 11.704405 3.497500 8.886341 48 H 4.853849 8.324538 10.557084 3.495641 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900361 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821075 4.502922 17 C 3.561694 3.647741 1.396625 3.591209 4.895333 18 C 3.667859 4.465205 5.896817 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841728 5.842333 20 C 4.741378 4.805370 2.441106 4.652813 6.155533 21 C 4.798639 2.532084 3.406115 5.983011 5.410080 22 C 3.907407 4.485212 6.150297 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164314 6.528290 24 C 4.932439 5.641505 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017869 6.504814 6.180399 26 C 6.160021 6.687685 8.310162 6.611718 4.721860 27 C 5.227074 6.045964 7.132040 5.283661 4.131784 28 C 7.355679 7.865602 9.434815 7.672053 5.972257 29 C 6.590779 7.325846 8.410815 6.556582 5.516017 30 C 7.549347 8.154532 9.488187 7.656227 6.312984 31 C 8.920782 9.492495 10.793677 8.952398 7.719251 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055706 35 H 2.162059 4.182804 3.502147 1.090987 2.748555 36 H 2.167795 4.228196 2.671637 1.092982 3.441528 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769156 3.741906 39 H 3.744028 3.893872 2.131677 3.594078 4.909497 40 H 5.173009 5.056530 3.427959 5.629086 6.493676 41 H 5.621571 5.718152 3.426278 5.354444 7.007223 42 H 4.941384 2.866116 3.708876 6.203373 5.552294 43 H 4.942714 5.336983 7.144180 5.843054 3.495843 44 H 6.458162 4.456028 4.813055 7.234660 7.034377 45 H 6.337544 6.752513 8.532559 6.954212 4.842839 46 H 4.582209 5.547839 6.332997 4.472196 3.733398 47 H 8.292695 8.715637 10.397205 8.667906 6.866067 48 H 7.060907 7.837644 8.700743 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785495 0.000000 19 C 1.385041 2.785725 8.014984 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402179 4.127078 6.925044 4.114159 4.741237 22 C 6.649480 7.239784 1.376703 8.010835 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941664 7.779531 1.463878 9.287671 9.147628 25 C 4.567276 4.128197 7.414640 5.156693 4.759675 26 C 9.123956 9.107423 2.503355 10.490195 10.477674 27 C 8.196582 7.623555 2.482292 9.483077 8.981795 28 C 10.336067 10.121239 3.772442 11.691518 11.500134 29 C 9.523928 8.803143 3.759314 10.793064 10.149174 30 C 10.524844 9.993386 4.270598 11.838412 11.359654 31 C 11.873967 11.218398 5.693939 13.172099 12.572921 32 H 2.772143 3.861168 4.307451 4.003849 4.835293 33 H 4.134294 4.466960 3.699687 5.457696 5.719004 34 H 2.952221 4.199314 4.727006 4.237123 5.201556 35 H 4.537919 3.777422 4.084501 5.554212 4.932916 36 H 3.347709 2.967053 5.334133 4.131291 3.813446 37 H 4.555257 4.597713 4.284875 5.519659 5.551035 38 H 3.973699 2.853282 4.934940 5.020690 4.165385 39 H 3.352964 1.084760 6.559280 3.870448 2.148366 40 H 2.153575 3.868422 8.680664 1.082753 3.412947 41 H 3.841407 2.165386 8.883593 3.402247 1.083672 42 H 3.308109 4.620540 7.162069 3.951149 5.121072 43 H 7.562643 8.271636 2.221467 8.915853 9.539947 44 H 5.448612 4.657842 8.147896 5.913471 5.173050 45 H 9.206932 9.459355 2.733614 10.582667 10.810434 46 H 7.470136 6.706973 2.674757 8.704423 8.043696 47 H 11.248079 11.131768 4.647516 12.615416 12.512340 48 H 9.895694 8.926849 4.628933 11.105561 10.232337 21 22 23 24 25 21 C 0.000000 22 C 6.830807 0.000000 23 C 4.712826 8.830780 0.000000 24 C 8.028582 2.531804 9.800420 0.000000 25 C 2.088026 7.664165 5.218724 8.242007 0.000000 26 C 8.987558 3.009860 11.079727 1.404598 9.261150 27 C 8.382603 3.777857 9.803305 1.404067 8.287913 28 C 10.113119 4.392558 12.197019 2.426399 10.192307 29 C 9.577637 4.954253 11.044894 2.426748 9.312879 30 C 10.390032 5.209883 12.190094 2.806823 10.223484 31 C 11.663822 6.608801 13.463980 4.230176 11.362839 32 H 4.769411 4.220689 4.865254 5.680620 5.927812 33 H 3.261387 3.777095 6.106423 4.772551 3.893306 34 H 2.650042 4.435319 5.188732 6.037722 4.135321 35 H 6.311303 4.899386 5.688740 4.866805 6.504461 36 H 5.949549 5.809695 4.298549 6.363707 6.447207 37 H 6.865288 4.714209 5.933412 5.295506 7.529832 38 H 3.739933 5.586811 5.063411 5.680981 3.226328 39 H 4.611070 7.203528 3.373340 7.386077 4.187528 40 H 4.581871 8.530302 2.162904 10.014671 5.867548 41 H 5.565229 9.384221 2.144960 9.807364 5.254034 42 H 1.081382 6.873661 4.810209 8.374305 3.149098 43 H 7.545306 1.080707 9.798954 2.938017 8.440658 44 H 3.132591 8.506058 5.763970 8.849602 1.081014 45 H 8.994396 2.702581 11.292853 2.164344 9.474666 46 H 7.864779 4.051359 8.926027 2.148192 7.686678 47 H 10.907943 5.048917 13.172279 3.409713 11.036757 48 H 10.014724 5.899605 11.226382 3.410428 9.560364 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747313 5.237169 6.895185 6.474835 7.219712 34 H 6.980730 6.633863 8.245591 7.953587 8.685524 35 H 6.244847 4.596407 7.173157 5.787541 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527732 5.374588 7.590569 6.620293 7.638484 38 H 6.927988 5.496029 7.831785 6.592594 7.692371 39 H 8.742093 7.057054 9.650019 8.146836 9.392451 40 H 11.161123 10.312302 12.409130 11.648439 12.641550 41 H 11.164481 9.507734 12.112964 10.597576 11.862537 42 H 9.276587 8.867998 10.477278 10.116440 10.869424 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867910 8.764581 10.700653 9.687768 10.624679 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546097 3.311395 0.000000 34 H 10.061590 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287665 4.715514 0.000000 36 H 9.943784 2.496120 4.740909 4.513021 1.773172 37 H 8.929327 2.486957 4.912022 4.842226 1.770630 38 H 8.879531 4.030813 2.561973 3.493696 3.465354 39 H 10.550920 4.311968 4.500811 4.652671 3.455727 40 H 14.000648 4.536969 6.138537 4.707767 6.437375 41 H 13.013017 5.810917 6.567350 6.204280 5.485100 42 H 12.187173 4.674191 3.655985 2.544574 6.692952 43 H 6.607744 5.156987 4.584953 5.190192 5.964521 44 H 11.681459 6.870158 4.781393 5.187326 7.118440 45 H 4.579974 6.829734 5.822014 6.887403 6.744418 46 H 4.593712 5.575038 4.867193 6.222738 3.671464 47 H 2.674480 8.946549 7.720760 9.032048 8.214302 48 H 2.673213 8.048995 7.046301 8.555531 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969082 4.805303 0.000000 39 H 3.119404 4.649210 2.380427 0.000000 40 H 4.944736 6.183249 5.997474 4.953119 0.000000 41 H 4.480635 6.246566 4.717190 2.499204 4.300363 42 H 6.157283 6.977072 4.550375 5.269084 4.181325 43 H 6.856003 5.696093 6.559569 8.254977 9.369695 44 H 7.140078 8.291955 3.748232 4.555855 6.653067 45 H 8.034756 6.818909 7.355797 9.205036 11.167764 46 H 5.409737 4.671948 4.715054 6.089809 9.581730 47 H 9.745107 8.545839 8.813010 10.686383 13.296535 48 H 7.740611 6.970141 6.780677 8.170966 12.014757 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522690 0.000000 44 H 5.465056 4.165554 9.284426 0.000000 45 H 11.571653 9.171311 2.215340 10.154818 0.000000 46 H 8.520470 8.398812 4.799555 8.140147 4.297844 47 H 13.147927 11.231770 4.669472 11.549545 2.454400 48 H 10.575703 10.629444 6.335625 9.837689 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8927045808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3063 372. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000336 -0.000003983 -0.000002019 2 9 -0.000000200 -0.000003006 -0.000002039 3 9 0.000000294 0.000001963 -0.000002421 4 8 0.000000154 0.000001788 0.000000687 5 7 -0.000000215 -0.000001494 0.000003139 6 7 0.000000080 -0.000000173 -0.000001203 7 7 -0.000000195 0.000000207 0.000004245 8 7 -0.000000267 -0.000001587 0.000005141 9 7 0.000000177 0.000003323 0.000002418 10 6 0.000000021 0.000000050 -0.000000265 11 6 0.000000060 -0.000000518 -0.000002364 12 6 -0.000000195 -0.000001881 0.000001322 13 6 0.000000094 0.000000547 -0.000000878 14 6 0.000000275 0.000001484 -0.000003796 15 6 -0.000000068 -0.000001509 -0.000001837 16 6 -0.000000037 -0.000001000 -0.000001666 17 6 0.000000268 0.000002614 -0.000000599 18 6 -0.000000034 -0.000001421 -0.000000858 19 6 0.000000056 -0.000000558 -0.000002252 20 6 0.000000329 0.000003121 -0.000001106 21 6 -0.000000529 -0.000002673 0.000003407 22 6 -0.000000249 -0.000003788 -0.000001292 23 6 0.000000182 0.000001507 -0.000001909 24 6 -0.000000028 -0.000000489 -0.000000154 25 6 -0.000000216 0.000000002 0.000005529 26 6 -0.000000323 -0.000001756 0.000000174 27 6 0.000000122 0.000001701 0.000000274 28 6 -0.000000144 -0.000000788 0.000001171 29 6 0.000000001 0.000002683 0.000000634 30 6 -0.000000038 0.000001464 0.000001223 31 6 0.000000487 0.000002527 0.000001693 32 1 -0.000000032 -0.000001733 -0.000003196 33 1 -0.000000245 -0.000001982 0.000001968 34 1 -0.000000332 -0.000003388 0.000000525 35 1 0.000000370 0.000002741 -0.000002987 36 1 0.000000346 0.000002100 -0.000004203 37 1 0.000000305 0.000001063 -0.000005285 38 1 0.000000077 0.000001931 0.000002183 39 1 0.000000353 0.000003842 0.000000055 40 1 -0.000000047 -0.000001812 -0.000002886 41 1 0.000000464 0.000004720 -0.000000869 42 1 -0.000000467 -0.000004035 0.000002621 43 1 -0.000000423 -0.000004997 -0.000001079 44 1 -0.000000154 0.000001208 0.000006784 45 1 -0.000000286 -0.000003451 0.000000019 46 1 0.000000284 0.000002684 -0.000000203 47 1 -0.000000147 -0.000001705 0.000001202 48 1 0.000000410 0.000004455 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000035 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= -6.37D-12 DEPred=-1.56D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00314 0.00490 0.00542 Eigenvalues --- 0.00728 0.00997 0.01328 0.01398 0.01546 Eigenvalues --- 0.01630 0.01804 0.01911 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02277 0.02348 Eigenvalues --- 0.02416 0.02466 0.02807 0.02856 0.03898 Eigenvalues --- 0.04523 0.04955 0.05155 0.05420 0.05628 Eigenvalues --- 0.05665 0.05712 0.05984 0.06582 0.06878 Eigenvalues --- 0.07799 0.07873 0.08378 0.09250 0.12719 Eigenvalues --- 0.14488 0.15282 0.15700 0.15985 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16022 0.16058 0.16119 0.16390 0.17395 Eigenvalues --- 0.17816 0.19053 0.19483 0.20985 0.21986 Eigenvalues --- 0.22465 0.22811 0.23170 0.23532 0.23849 Eigenvalues --- 0.24061 0.24521 0.24590 0.24888 0.24979 Eigenvalues --- 0.25075 0.25472 0.25958 0.26259 0.27152 Eigenvalues --- 0.27400 0.28394 0.29342 0.30217 0.31213 Eigenvalues --- 0.32207 0.33055 0.33574 0.34007 0.34337 Eigenvalues --- 0.34488 0.34564 0.34621 0.34867 0.35244 Eigenvalues --- 0.35345 0.35377 0.35399 0.35535 0.35619 Eigenvalues --- 0.35627 0.35702 0.35917 0.35997 0.36392 Eigenvalues --- 0.36771 0.41278 0.41634 0.42289 0.42396 Eigenvalues --- 0.42693 0.43358 0.45138 0.45323 0.45931 Eigenvalues --- 0.46309 0.46697 0.47017 0.47355 0.47442 Eigenvalues --- 0.48006 0.48414 0.48918 0.49967 0.51032 Eigenvalues --- 0.52289 0.53115 0.54695 0.55125 0.59079 Eigenvalues --- 0.62757 0.64515 1.22132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.29723658D-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= 1.42901445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57214 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 -0.00000 0.00000 -0.00000 -0.00000 1.93833 A16 1.95790 -0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89806 0.00000 0.00000 -0.00000 -0.00000 1.89806 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 -0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A28 2.11314 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 A44 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08206 0.00000 0.00000 0.00000 0.00000 2.08206 A47 2.19992 0.00000 0.00000 0.00000 0.00000 2.19992 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10408 -0.00000 0.00000 -0.00000 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-0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.293228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455936 2.590362 2 9 0 -3.561575 -1.046952 1.719174 3 9 0 -6.947933 -0.992630 -1.521494 4 8 0 -0.807802 0.398216 -1.194846 5 7 0 -2.256836 1.996805 0.866951 6 7 0 1.600806 -1.023286 0.196114 7 7 0 -2.030688 2.790711 -0.215271 8 7 0 -3.938345 3.410139 0.846305 9 7 0 8.794329 0.587303 -1.735616 10 6 0 -1.523859 -0.145792 -0.105925 11 6 0 -0.842225 -1.500987 0.250489 12 6 0 -1.428111 0.829449 1.089836 13 6 0 -2.985931 -0.386778 -0.484957 14 6 0 -0.760059 -2.410773 -0.970474 15 6 0 0.517372 -1.309113 0.857996 16 6 0 -3.939320 -0.824078 0.434981 17 6 0 -3.439384 -0.163219 -1.786864 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034889 0.121645 20 6 0 -4.766075 -0.362096 -2.155129 21 6 0 -3.400026 2.371757 1.469687 22 6 0 2.418202 -1.093294 2.365017 23 6 0 -5.660567 -0.795972 -1.188542 24 6 0 3.998458 -0.576512 0.455631 25 6 0 -3.068485 3.618070 -0.172458 26 6 0 5.138325 -0.426439 1.262523 27 6 0 4.131985 -0.414889 -0.932697 28 6 0 6.369665 -0.127671 0.707284 29 6 0 5.358969 -0.116124 -1.500426 30 6 0 6.491020 0.029981 -0.683472 31 6 0 7.755531 0.336213 -1.260681 32 1 0 -1.480881 -1.969966 1.007514 33 1 0 -0.388193 1.150042 1.199658 34 1 0 -1.755131 0.369008 2.022895 35 1 0 -0.120133 -1.965621 -1.733748 36 1 0 -1.752179 -2.572916 -1.399447 37 1 0 -0.343158 -3.381809 -0.694614 38 1 0 -1.067721 1.334346 -1.263669 39 1 0 -2.718096 0.171421 -2.524742 40 1 0 -5.976002 -1.370112 0.872773 41 1 0 -5.106197 -0.186375 -3.168925 42 1 0 -3.783645 1.870497 2.347731 43 1 0 3.092395 -1.056868 3.208857 44 1 0 -3.189179 4.403582 -0.905257 45 1 0 5.064198 -0.543766 2.339114 46 1 0 3.253758 -0.528294 -1.558773 47 1 0 7.242958 -0.014368 1.340704 48 1 0 5.451036 0.005828 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429377 0.000000 3 F 8.750132 4.687463 0.000000 4 O 4.497766 4.261841 6.304155 0.000000 5 N 4.899472 3.419514 6.053741 2.984325 0.000000 6 N 2.573565 5.382421 8.719637 3.123592 4.944934 7 N 5.805566 4.562165 6.340283 2.859904 1.361115 8 N 6.986665 4.557358 5.835106 4.799821 2.196682 9 N 9.349199 12.933473 15.822795 9.619205 11.440642 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823048 12 C 3.503009 2.910088 6.372398 2.406350 1.448855 13 C 4.964628 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116152 6.372169 2.818340 5.004320 15 C 1.755700 4.177100 7.841742 2.980808 4.315715 16 C 5.210293 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291495 9.970670 4.342700 5.732600 19 C 6.532943 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143446 4.581884 21 C 5.764500 3.431605 5.731833 4.208827 1.345646 22 C 1.710367 6.014731 10.140986 5.030340 5.800767 23 C 7.480963 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679320 11.131292 5.174388 6.776418 25 C 6.931896 5.058047 6.174834 4.064902 2.089891 26 C 4.687793 8.733947 12.415674 6.486536 7.792111 27 C 4.985242 8.162278 11.110583 5.013118 7.062013 28 C 6.062704 10.024895 13.530485 7.443835 8.885686 29 C 6.297772 9.529342 12.338093 6.195723 8.250420 30 C 6.763713 10.391687 13.503832 7.325974 9.099296 31 C 8.182424 11.784293 14.765694 8.563810 10.369758 32 H 2.792861 2.384890 6.102436 3.303287 4.044395 33 H 3.169871 3.894487 7.417945 2.544594 2.078348 34 H 3.160426 2.315260 6.432881 3.354421 2.058552 35 H 4.442503 4.960862 6.900045 2.520125 5.199034 36 H 4.846362 3.915134 5.432132 3.124313 5.125777 37 H 3.965021 4.651466 7.072125 3.841187 5.918626 38 H 5.097749 4.559302 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879223 40 H 6.953985 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401243 42 H 5.637974 2.992641 5.760305 4.855214 2.130683 43 H 2.443894 6.818692 11.099033 6.059818 6.589667 44 H 7.884477 6.060910 6.605080 4.668809 3.130904 45 H 4.405024 8.662648 12.625255 6.917845 7.887921 46 H 4.927960 7.580415 10.212320 4.181761 6.528928 47 H 6.755946 10.860359 14.509671 8.450679 9.721900 48 H 7.127423 10.038499 12.483599 6.421103 8.672896 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151119 13.294951 0.000000 10 C 3.259564 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836104 10.058268 1.558271 12 C 3.661381 2.431656 3.608399 10.608492 1.545997 13 C 4.680508 3.328912 4.134722 11.886442 1.529507 14 C 2.976530 5.407427 6.876424 10.042920 2.541845 15 C 1.301390 4.945004 6.490369 8.878696 2.539505 16 C 5.548851 4.139131 4.254148 12.994203 2.566535 17 C 5.484107 3.630431 4.466702 12.256820 2.548548 18 C 1.377976 6.117402 7.906084 6.863422 4.428364 19 C 6.873100 5.025342 4.696991 14.280728 3.858750 20 C 6.819288 4.602779 4.891164 13.600070 3.841613 21 C 6.177106 2.211265 1.325378 12.734227 3.512920 22 C 2.318875 6.444843 7.936819 7.764959 4.747964 23 C 7.395707 5.194956 4.979760 14.531234 4.325176 24 C 2.452690 6.938220 8.890380 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343232 4.069024 26 C 3.742659 7.995541 9.862987 4.835585 6.807064 27 C 2.837468 6.983488 9.106366 4.835961 5.722284 28 C 4.879081 8.940581 10.899106 3.515387 7.935323 29 C 4.221964 8.044150 10.216738 3.514516 7.022737 30 C 5.079098 8.969969 11.069659 2.592846 8.037583 31 C 6.469245 10.143349 12.273352 1.169492 9.363379 32 H 3.324360 4.945860 5.916979 10.938205 2.137569 33 H 3.112326 2.718751 4.223326 9.656667 2.161821 34 H 4.066685 3.309073 3.924190 11.201123 2.202358 35 H 2.752089 5.345904 7.080552 9.272813 2.816386 36 H 4.023640 5.499848 6.754233 11.014937 2.759757 37 H 3.183556 6.416972 7.837752 10.016547 3.494627 38 H 3.848433 2.036527 4.123274 9.901558 1.933712 39 H 5.242451 3.559054 4.831383 11.546930 2.716156 40 H 7.614865 5.836248 5.196493 15.126065 4.719998 41 H 7.550351 5.200564 5.515511 13.995627 4.713466 42 H 6.480413 3.238616 2.156087 13.286299 3.897754 43 H 3.361932 7.264606 8.658355 7.724193 5.755662 44 H 7.321740 2.102269 2.148522 12.603886 4.910094 45 H 4.100911 8.245061 9.945231 5.638850 7.038401 46 H 2.461076 6.383272 8.545291 5.654535 5.008263 47 H 5.844816 9.812749 11.704410 3.497500 8.886343 48 H 4.853849 8.324536 10.557082 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047423 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821074 4.502922 17 C 3.561694 3.647741 1.396625 3.591208 4.895332 18 C 3.667859 4.465207 5.896818 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841727 5.842333 20 C 4.741378 4.805370 2.441106 4.652811 6.155532 21 C 4.798639 2.532084 3.406115 5.983010 5.410081 22 C 3.907407 4.485215 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164312 6.528290 24 C 4.932439 5.641507 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687688 8.310162 6.611717 4.721860 27 C 5.227074 6.045964 7.132039 5.283661 4.131784 28 C 7.355679 7.865605 9.434815 7.672053 5.972257 29 C 6.590778 7.325847 8.410814 6.556582 5.516016 30 C 7.549347 8.154533 9.488187 7.656226 6.312984 31 C 8.920782 9.492497 10.793677 8.952398 7.719251 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852196 1.093742 3.456585 4.186545 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055707 35 H 2.162059 4.182804 3.502145 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441528 37 H 2.163280 4.700647 3.999802 1.092161 2.728953 38 H 3.222209 2.433884 2.692246 3.769156 3.741906 39 H 3.744028 3.893872 2.131677 3.594076 4.909496 40 H 5.173009 5.056529 3.427959 5.629085 6.493677 41 H 5.621570 5.718152 3.426278 5.354442 7.007223 42 H 4.941384 2.866116 3.708875 6.203373 5.552295 43 H 4.942714 5.336986 7.144181 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034377 45 H 6.337544 6.752517 8.532560 6.954211 4.842839 46 H 4.582209 5.547837 6.332994 4.472197 3.733398 47 H 8.292695 8.715641 10.397206 8.667905 6.866067 48 H 7.060907 7.837643 8.700741 6.854975 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785494 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402178 4.127078 6.925046 4.114158 4.741237 22 C 6.649482 7.239784 1.376703 8.010837 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779530 1.463877 9.287671 9.147627 25 C 4.567276 4.128199 7.414641 5.156693 4.759676 26 C 9.123957 9.107423 2.503355 10.490196 10.477673 27 C 8.196581 7.623553 2.482291 9.483076 8.981793 28 C 10.336068 10.121239 3.772442 11.691518 11.500134 29 C 9.523927 8.803140 3.759314 10.793063 10.149171 30 C 10.524845 9.993384 4.270598 11.838412 11.359652 31 C 11.873967 11.218397 5.693939 13.172100 12.572919 32 H 2.772143 3.861168 4.307452 4.003849 4.835293 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952221 4.199314 4.727009 4.237123 5.201556 35 H 4.537918 3.777420 4.084501 5.554210 4.932914 36 H 3.347708 2.967051 5.334133 4.131289 3.813444 37 H 4.555256 4.597711 4.284875 5.519657 5.551033 38 H 3.973699 2.853282 4.934940 5.020690 4.165385 39 H 3.352964 1.084760 6.559279 3.870448 2.148366 40 H 2.153575 3.868422 8.680665 1.082753 3.412947 41 H 3.841407 2.165386 8.883592 3.402247 1.083672 42 H 3.308108 4.620540 7.162071 3.951148 5.121072 43 H 7.562645 8.271637 2.221467 8.915855 9.539948 44 H 5.448612 4.657843 8.147897 5.913471 5.173052 45 H 9.206934 9.459356 2.733614 10.582669 10.810434 46 H 7.470135 6.706970 2.674757 8.704421 8.043692 47 H 11.248080 11.131768 4.647516 12.615417 12.512340 48 H 9.895693 8.926846 4.628933 11.105559 10.232333 21 22 23 24 25 21 C 0.000000 22 C 6.830811 0.000000 23 C 4.712826 8.830781 0.000000 24 C 8.028584 2.531803 9.800420 0.000000 25 C 2.088026 7.664168 5.218724 8.242008 0.000000 26 C 8.987562 3.009860 11.079727 1.404598 9.261153 27 C 8.382603 3.777857 9.803303 1.404067 8.287912 28 C 10.113123 4.392558 12.197019 2.426399 10.192311 29 C 9.577637 4.954253 11.044892 2.426748 9.312878 30 C 10.390034 5.209883 12.190093 2.806823 10.223485 31 C 11.663825 6.608802 13.463979 4.230176 11.362840 32 H 4.769411 4.220689 4.865254 5.680620 5.927813 33 H 3.261387 3.777098 6.106423 4.772554 3.893306 34 H 2.650042 4.435322 5.188732 6.037724 4.135321 35 H 6.311303 4.899385 5.688738 4.866805 6.504461 36 H 5.949548 5.809695 4.298547 6.363707 6.447207 37 H 6.865287 4.714208 5.933410 5.295506 7.529832 38 H 3.739933 5.586812 5.063411 5.680981 3.226328 39 H 4.611070 7.203527 3.373340 7.386076 4.187530 40 H 4.581870 8.530304 2.162904 10.014672 5.867548 41 H 5.565230 9.384221 2.144960 9.807362 5.254036 42 H 1.081382 6.873665 4.810209 8.374308 3.149098 43 H 7.545311 1.080707 9.798955 2.938017 8.440662 44 H 3.132591 8.506060 5.763971 8.849603 1.081014 45 H 8.994402 2.702581 11.292854 2.164344 9.474672 46 H 7.864776 4.051359 8.926024 2.148191 7.686674 47 H 10.907949 5.048917 13.172280 3.409713 11.036762 48 H 10.014723 5.899605 11.226379 3.410428 9.560362 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413504 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715080 2.451265 2.450632 1.423354 32 H 6.801573 6.138969 8.069403 7.517316 8.391092 33 H 5.747316 5.237170 6.895188 6.474836 7.219715 34 H 6.980733 6.633863 8.245594 7.953588 8.685526 35 H 6.244846 4.596407 7.173156 5.787541 6.985188 36 H 7.692367 6.284769 8.739673 7.524258 8.673986 37 H 6.527730 5.374589 7.590568 6.620294 7.638484 38 H 6.927989 5.496027 7.831786 6.592592 7.692371 39 H 8.742092 7.057051 9.650018 8.146833 9.392449 40 H 11.161124 10.312301 12.409131 11.648439 12.641550 41 H 11.164480 9.507731 12.112962 10.597572 11.862535 42 H 9.276592 8.867998 10.477283 10.116441 10.869427 43 H 2.893352 4.318026 4.226318 5.310339 5.280352 44 H 9.867913 8.764579 10.700657 9.687766 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410541 2.159784 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786444 0.000000 33 H 8.546100 3.311395 0.000000 34 H 10.061592 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287666 4.715515 0.000000 36 H 9.943784 2.496120 4.740909 4.513020 1.773173 37 H 8.929328 2.486957 4.912023 4.842226 1.770630 38 H 8.879531 4.030813 2.561973 3.493696 3.465354 39 H 10.550918 4.311968 4.500811 4.652671 3.455725 40 H 14.000649 4.536969 6.138537 4.707767 6.437374 41 H 13.013015 5.810917 6.567351 6.204281 5.485097 42 H 12.187176 4.674190 3.655985 2.544574 6.692951 43 H 6.607744 5.156987 4.584956 5.190196 5.964521 44 H 11.681460 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829733 5.822019 6.887408 6.744417 46 H 4.593713 5.575038 4.867192 6.222737 3.671466 47 H 2.674480 8.946549 7.720764 9.032052 8.214301 48 H 2.673213 8.048995 7.046301 8.555531 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969082 4.805303 0.000000 39 H 3.119402 4.649209 2.380427 0.000000 40 H 4.944734 6.183248 5.997474 4.953119 0.000000 41 H 4.480633 6.246564 4.717190 2.499204 4.300363 42 H 6.157281 6.977072 4.550375 5.269084 4.181324 43 H 6.856002 5.696092 6.559570 8.254977 9.369697 44 H 7.140078 8.291955 3.748233 4.555858 6.653067 45 H 8.034755 6.818907 7.355799 9.205036 11.167766 46 H 5.409738 4.671951 4.715050 6.089805 9.581729 47 H 9.745106 8.545838 8.813012 10.686383 13.296537 48 H 7.740612 6.970143 6.780673 8.170962 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522695 0.000000 44 H 5.465058 4.165554 9.284429 0.000000 45 H 11.571653 9.171318 2.215340 10.154823 0.000000 46 H 8.520466 8.398810 4.799555 8.140143 4.297844 47 H 13.147927 11.231776 4.669472 11.549550 2.454400 48 H 10.575699 10.629443 6.335626 9.837685 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935730 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926493596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3343 2804. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 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 -0.000000249 -0.000004261 -0.000002069 2 9 -0.000000186 -0.000003022 -0.000001980 3 9 0.000000275 0.000001966 -0.000002425 4 8 0.000000119 0.000001871 0.000000707 5 7 -0.000000289 -0.000001633 0.000002997 6 7 -0.000000036 -0.000000309 -0.000001245 7 7 -0.000000155 0.000000192 0.000004442 8 7 -0.000000428 -0.000001679 0.000004985 9 7 0.000000267 0.000003310 0.000002374 10 6 0.000000003 0.000000015 -0.000000264 11 6 0.000000041 -0.000000449 -0.000002331 12 6 -0.000000236 -0.000001885 0.000001273 13 6 0.000000092 0.000000567 -0.000000885 14 6 0.000000296 0.000001471 -0.000003786 15 6 -0.000000062 -0.000001265 -0.000001852 16 6 -0.000000019 -0.000000964 -0.000001774 17 6 0.000000271 0.000002612 -0.000000553 18 6 -0.000000139 -0.000001586 -0.000000856 19 6 0.000000015 -0.000000564 -0.000002263 20 6 0.000000318 0.000003111 -0.000001087 21 6 -0.000000249 -0.000002548 0.000003557 22 6 -0.000000329 -0.000003568 -0.000001151 23 6 0.000000228 0.000001503 -0.000001908 24 6 -0.000000028 -0.000000514 -0.000000198 25 6 -0.000000195 0.000000083 0.000005526 26 6 -0.000000037 -0.000001699 0.000000249 27 6 0.000000217 0.000001752 0.000000039 28 6 -0.000000052 -0.000000725 0.000000629 29 6 0.000000436 0.000002748 0.000000910 30 6 0.000000224 0.000001495 0.000001134 31 6 -0.000000320 0.000002400 0.000002070 32 1 -0.000000024 -0.000001752 -0.000003190 33 1 -0.000000277 -0.000001974 0.000001964 34 1 -0.000000325 -0.000003379 0.000000511 35 1 0.000000366 0.000002733 -0.000002988 36 1 0.000000369 0.000002096 -0.000004194 37 1 0.000000310 0.000001053 -0.000005294 38 1 0.000000101 0.000001920 0.000002140 39 1 0.000000342 0.000003839 0.000000060 40 1 -0.000000048 -0.000001812 -0.000002887 41 1 0.000000464 0.000004720 -0.000000862 42 1 -0.000000477 -0.000004043 0.000002639 43 1 -0.000000402 -0.000004958 -0.000001044 44 1 -0.000000166 0.000001221 0.000006764 45 1 -0.000000330 -0.000003459 0.000000082 46 1 0.000000230 0.000002666 -0.000000196 47 1 -0.000000267 -0.000001728 0.000001200 48 1 0.000000338 0.000004429 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000042 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 19 51 DE= -3.59D-11 DEPred=-1.29D-12 R= 2.78D+01 Trust test= 2.78D+01 RLast= 9.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00315 0.00490 0.00543 Eigenvalues --- 0.00726 0.00997 0.01328 0.01398 0.01546 Eigenvalues --- 0.01631 0.01804 0.01910 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02277 0.02348 Eigenvalues --- 0.02417 0.02466 0.02796 0.02864 0.03896 Eigenvalues --- 0.04542 0.04955 0.05154 0.05424 0.05628 Eigenvalues --- 0.05666 0.05723 0.05986 0.06590 0.06888 Eigenvalues --- 0.07805 0.07874 0.08380 0.09252 0.12720 Eigenvalues --- 0.14483 0.15284 0.15696 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16012 Eigenvalues --- 0.16021 0.16058 0.16118 0.16393 0.17382 Eigenvalues --- 0.17819 0.19049 0.19500 0.20978 0.21986 Eigenvalues --- 0.22463 0.22812 0.23172 0.23533 0.23847 Eigenvalues --- 0.24060 0.24520 0.24589 0.24887 0.24979 Eigenvalues --- 0.25073 0.25474 0.25958 0.26262 0.27152 Eigenvalues --- 0.27401 0.28402 0.29341 0.30218 0.31243 Eigenvalues --- 0.32208 0.33057 0.33570 0.33997 0.34338 Eigenvalues --- 0.34488 0.34563 0.34624 0.34866 0.35233 Eigenvalues --- 0.35350 0.35376 0.35398 0.35534 0.35619 Eigenvalues --- 0.35628 0.35705 0.35918 0.35995 0.36445 Eigenvalues --- 0.36758 0.41284 0.41676 0.42175 0.42337 Eigenvalues --- 0.42676 0.43375 0.45126 0.45362 0.45965 Eigenvalues --- 0.46337 0.46700 0.47034 0.47358 0.47448 Eigenvalues --- 0.48007 0.48410 0.48914 0.49951 0.51017 Eigenvalues --- 0.52280 0.53115 0.54694 0.55122 0.59066 Eigenvalues --- 0.62726 0.64589 1.22092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.43758589D-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= 1.42570385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.257912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455938 2.590361 2 9 0 -3.561574 -1.046953 1.719174 3 9 0 -6.947934 -0.992627 -1.521492 4 8 0 -0.807802 0.398215 -1.194847 5 7 0 -2.256834 1.996804 0.866951 6 7 0 1.600806 -1.023288 0.196113 7 7 0 -2.030686 2.790711 -0.215271 8 7 0 -3.938345 3.410137 0.846305 9 7 0 8.794329 0.587304 -1.735615 10 6 0 -1.523859 -0.145793 -0.105926 11 6 0 -0.842226 -1.500988 0.250487 12 6 0 -1.428110 0.829448 1.089836 13 6 0 -2.985931 -0.386778 -0.484957 14 6 0 -0.760059 -2.410774 -0.970476 15 6 0 0.517372 -1.309114 0.857995 16 6 0 -3.939320 -0.824078 0.434981 17 6 0 -3.439385 -0.163218 -1.786864 18 6 0 2.690225 -0.895025 1.030099 19 6 0 -5.271881 -1.034889 0.121646 20 6 0 -4.766077 -0.362093 -2.155127 21 6 0 -3.400024 2.371757 1.469688 22 6 0 2.418201 -1.093293 2.365017 23 6 0 -5.660568 -0.795970 -1.188540 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068484 3.618070 -0.172457 26 6 0 5.138324 -0.426434 1.262524 27 6 0 4.131986 -0.414893 -0.932697 28 6 0 6.369663 -0.127666 0.707285 29 6 0 5.358971 -0.116128 -1.500425 30 6 0 6.491020 0.029982 -0.683471 31 6 0 7.755531 0.336214 -1.260680 32 1 0 -1.480881 -1.969967 1.007512 33 1 0 -0.388191 1.150040 1.199656 34 1 0 -1.755129 0.369007 2.022895 35 1 0 -0.120132 -1.965621 -1.733750 36 1 0 -1.752179 -2.572916 -1.399449 37 1 0 -0.343158 -3.381810 -0.694616 38 1 0 -1.067722 1.334346 -1.263670 39 1 0 -2.718097 0.171423 -2.524742 40 1 0 -5.976002 -1.370111 0.872774 41 1 0 -5.106199 -0.186372 -3.168924 42 1 0 -3.783643 1.870496 2.347732 43 1 0 3.092394 -1.056866 3.208857 44 1 0 -3.189179 4.403581 -0.905256 45 1 0 5.064195 -0.543758 2.339115 46 1 0 3.253760 -0.528303 -1.558775 47 1 0 7.242955 -0.014359 1.340706 48 1 0 5.451039 0.005821 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429376 0.000000 3 F 8.750131 4.687463 0.000000 4 O 4.497766 4.261841 6.304154 0.000000 5 N 4.899471 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382420 8.719637 3.123593 4.944934 7 N 5.805565 4.562165 6.340283 2.859904 1.361115 8 N 6.986665 4.557357 5.835103 4.799820 2.196682 9 N 9.349198 12.933472 15.822796 9.619205 11.440640 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503008 2.910088 6.372398 2.406349 1.448855 13 C 4.964628 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116153 6.372171 2.818340 5.004320 15 C 1.755700 4.177099 7.841742 2.980808 4.315715 16 C 5.210293 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617764 3.615005 2.755162 3.620339 18 C 2.543062 6.291494 9.970670 4.342700 5.732599 19 C 6.532942 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143446 4.581883 21 C 5.764499 3.431605 5.731832 4.208827 1.345646 22 C 1.710367 6.014729 10.140985 5.030340 5.800764 23 C 7.480962 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679319 11.131292 5.174389 6.776416 25 C 6.931896 5.058047 6.174833 4.064902 2.089891 26 C 4.687793 8.733945 12.415674 6.486535 7.792107 27 C 4.985242 8.162278 11.110584 5.013120 7.062014 28 C 6.062704 10.024893 13.530485 7.443834 8.885681 29 C 6.297772 9.529343 12.338095 6.195725 8.250421 30 C 6.763713 10.391686 13.503833 7.325975 9.099294 31 C 8.182423 11.784292 14.765694 8.563810 10.369755 32 H 2.792860 2.384890 6.102436 3.303287 4.044395 33 H 3.169871 3.894488 7.417945 2.544594 2.078348 34 H 3.160425 2.315260 6.432881 3.354421 2.058552 35 H 4.442503 4.960862 6.900047 2.520124 5.199034 36 H 4.846362 3.915136 5.432134 3.124313 5.125777 37 H 3.965021 4.651467 7.072127 3.841187 5.918626 38 H 5.097750 4.559303 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953984 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401243 42 H 5.637973 2.992641 5.760304 4.855214 2.130683 43 H 2.443893 6.818690 11.099032 6.059818 6.589663 44 H 7.884477 6.060910 6.605078 4.668809 3.130904 45 H 4.405024 8.662645 12.625254 6.917843 7.887914 46 H 4.927960 7.580417 10.212323 4.181765 6.528932 47 H 6.755946 10.860356 14.509670 8.450677 9.721894 48 H 7.127423 10.038499 12.483602 6.421106 8.672898 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124619 2.269315 0.000000 9 N 7.620521 11.151116 13.294949 0.000000 10 C 3.259564 2.981926 4.402400 10.471786 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661380 2.431656 3.608399 10.608490 1.545997 13 C 4.680508 3.328912 4.134720 11.886442 1.529507 14 C 2.976530 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945004 6.490368 8.878695 2.539504 16 C 5.548851 4.139131 4.254147 12.994202 2.566535 17 C 5.484108 3.630431 4.466700 12.256821 2.548548 18 C 1.377976 6.117401 7.906082 6.863421 4.428364 19 C 6.873100 5.025342 4.696989 14.280727 3.858750 20 C 6.819289 4.602779 4.891162 13.600071 3.841613 21 C 6.177105 2.211265 1.325379 12.734225 3.512920 22 C 2.318875 6.444840 7.936816 7.764959 4.747963 23 C 7.395708 5.194956 4.979758 14.531234 4.325176 24 C 2.452690 6.938218 8.890378 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343230 4.069023 26 C 3.742659 7.995537 9.862983 4.835584 6.807062 27 C 2.837468 6.983489 9.106368 4.835961 5.722285 28 C 4.879081 8.940577 10.899101 3.515387 7.935322 29 C 4.221964 8.044151 10.216739 3.514515 7.022738 30 C 5.079098 8.969967 11.069657 2.592845 8.037583 31 C 6.469244 10.143346 12.273349 1.169492 9.363378 32 H 3.324360 4.945860 5.916978 10.938205 2.137569 33 H 3.112325 2.718751 4.223326 9.656664 2.161821 34 H 4.066684 3.309073 3.924190 11.201120 2.202358 35 H 2.752088 5.345904 7.080551 9.272812 2.816387 36 H 4.023640 5.499849 6.754233 11.014936 2.759757 37 H 3.183555 6.416972 7.837751 10.016547 3.494627 38 H 3.848434 2.036527 4.123273 9.901557 1.933712 39 H 5.242452 3.559053 4.831380 11.546931 2.716156 40 H 7.614865 5.836248 5.196491 15.126064 4.719998 41 H 7.550352 5.200564 5.515508 13.995629 4.713466 42 H 6.480412 3.238616 2.156087 13.286297 3.897753 43 H 3.361932 7.264602 8.658351 7.724193 5.755660 44 H 7.321740 2.102269 2.148522 12.603885 4.910094 45 H 4.100911 8.245054 9.945224 5.638849 7.038399 46 H 2.461076 6.383277 8.545296 5.654534 5.008265 47 H 5.844816 9.812742 11.704404 3.497500 8.886341 48 H 4.853849 8.324539 10.557085 3.495640 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501461 2.900361 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821075 4.502922 17 C 3.561694 3.647741 1.396625 3.591209 4.895332 18 C 3.667859 4.465205 5.896817 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841728 5.842333 20 C 4.741378 4.805370 2.441106 4.652813 6.155533 21 C 4.798639 2.532084 3.406115 5.983010 5.410080 22 C 3.907407 4.485212 6.150297 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164314 6.528290 24 C 4.932439 5.641505 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017869 6.504814 6.180399 26 C 6.160021 6.687684 8.310161 6.611718 4.721860 27 C 5.227074 6.045965 7.132040 5.283660 4.131785 28 C 7.355679 7.865601 9.434815 7.672053 5.972257 29 C 6.590779 7.325847 8.410815 6.556582 5.516017 30 C 7.549347 8.154531 9.488187 7.656226 6.312984 31 C 8.920782 9.492495 10.793677 8.952397 7.719250 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055706 35 H 2.162059 4.182804 3.502147 1.090987 2.748555 36 H 2.167795 4.228196 2.671637 1.092982 3.441527 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769156 3.741906 39 H 3.744028 3.893872 2.131677 3.594077 4.909497 40 H 5.173009 5.056530 3.427959 5.629086 6.493677 41 H 5.621571 5.718152 3.426278 5.354444 7.007223 42 H 4.941384 2.866116 3.708875 6.203373 5.552294 43 H 4.942714 5.336983 7.144180 5.843054 3.495843 44 H 6.458163 4.456028 4.813055 7.234660 7.034377 45 H 6.337544 6.752512 8.532559 6.954213 4.842839 46 H 4.582209 5.547840 6.332997 4.472195 3.733398 47 H 8.292695 8.715637 10.397204 8.667906 6.866067 48 H 7.060907 7.837645 8.700743 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785495 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125646 2.427383 0.000000 21 C 3.402178 4.127078 6.925044 4.114158 4.741236 22 C 6.649481 7.239783 1.376703 8.010835 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941664 7.779530 1.463878 9.287671 9.147628 25 C 4.567276 4.128197 7.414640 5.156692 4.759675 26 C 9.123956 9.107422 2.503355 10.490195 10.477673 27 C 8.196582 7.623555 2.482292 9.483077 8.981795 28 C 10.336067 10.121239 3.772442 11.691517 11.500134 29 C 9.523928 8.803143 3.759314 10.793064 10.149173 30 C 10.524844 9.993385 4.270597 11.838412 11.359653 31 C 11.873966 11.218397 5.693939 13.172099 12.572920 32 H 2.772143 3.861168 4.307451 4.003849 4.835293 33 H 4.134294 4.466960 3.699687 5.457696 5.719004 34 H 2.952221 4.199314 4.727006 4.237123 5.201556 35 H 4.537919 3.777422 4.084501 5.554212 4.932916 36 H 3.347709 2.967053 5.334133 4.131291 3.813446 37 H 4.555257 4.597713 4.284875 5.519659 5.551035 38 H 3.973699 2.853281 4.934940 5.020690 4.165385 39 H 3.352964 1.084760 6.559280 3.870448 2.148366 40 H 2.153575 3.868422 8.680665 1.082753 3.412947 41 H 3.841407 2.165386 8.883592 3.402247 1.083672 42 H 3.308108 4.620540 7.162069 3.951147 5.121071 43 H 7.562643 8.271636 2.221467 8.915853 9.539947 44 H 5.448611 4.657842 8.147896 5.913470 5.173050 45 H 9.206932 9.459354 2.733614 10.582667 10.810433 46 H 7.470137 6.706974 2.674757 8.704424 8.043696 47 H 11.248079 11.131767 4.647516 12.615416 12.512339 48 H 9.895694 8.926849 4.628933 11.105561 10.232336 21 22 23 24 25 21 C 0.000000 22 C 6.830807 0.000000 23 C 4.712826 8.830780 0.000000 24 C 8.028582 2.531804 9.800420 0.000000 25 C 2.088026 7.664165 5.218723 8.242006 0.000000 26 C 8.987557 3.009860 11.079727 1.404598 9.261149 27 C 8.382604 3.777857 9.803305 1.404067 8.287914 28 C 10.113119 4.392558 12.197018 2.426399 10.192306 29 C 9.577637 4.954253 11.044894 2.426747 9.312879 30 C 10.390031 5.209883 12.190094 2.806823 10.223484 31 C 11.663822 6.608801 13.463980 4.230176 11.362838 32 H 4.769411 4.220689 4.865254 5.680620 5.927812 33 H 3.261387 3.777095 6.106423 4.772551 3.893306 34 H 2.650043 4.435319 5.188732 6.037722 4.135321 35 H 6.311303 4.899385 5.688740 4.866805 6.504461 36 H 5.949549 5.809695 4.298549 6.363707 6.447207 37 H 6.865287 4.714209 5.933412 5.295506 7.529831 38 H 3.739933 5.586811 5.063411 5.680981 3.226328 39 H 4.611070 7.203527 3.373340 7.386077 4.187528 40 H 4.581871 8.530302 2.162904 10.014671 5.867547 41 H 5.565229 9.384221 2.144960 9.807363 5.254034 42 H 1.081382 6.873661 4.810208 8.374305 3.149098 43 H 7.545307 1.080707 9.798954 2.938017 8.440658 44 H 3.132591 8.506058 5.763970 8.849602 1.081014 45 H 8.994395 2.702581 11.292852 2.164344 9.474665 46 H 7.864780 4.051359 8.926027 2.148192 7.686679 47 H 10.907942 5.048917 13.172278 3.409713 11.036756 48 H 10.014725 5.899605 11.226382 3.410428 9.560366 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747312 5.237170 6.895184 6.474835 7.219712 34 H 6.980729 6.633863 8.245591 7.953587 8.685524 35 H 6.244847 4.596406 7.173157 5.787541 6.985188 36 H 7.692368 6.284769 8.739674 7.524258 8.673986 37 H 6.527732 5.374587 7.590570 6.620293 7.638484 38 H 6.927987 5.496029 7.831784 6.592594 7.692371 39 H 8.742092 7.057054 9.650018 8.146836 9.392450 40 H 11.161123 10.312302 12.409130 11.648440 12.641550 41 H 11.164480 9.507733 12.112963 10.597575 11.862537 42 H 9.276587 8.867999 10.477278 10.116441 10.869424 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867909 8.764582 10.700652 9.687768 10.624679 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546097 3.311395 0.000000 34 H 10.061589 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287665 4.715514 0.000000 36 H 9.943784 2.496120 4.740909 4.513021 1.773172 37 H 8.929327 2.486957 4.912022 4.842226 1.770630 38 H 8.879530 4.030813 2.561973 3.493696 3.465354 39 H 10.550919 4.311968 4.500811 4.652671 3.455726 40 H 14.000648 4.536969 6.138537 4.707767 6.437375 41 H 13.013016 5.810917 6.567350 6.204280 5.485099 42 H 12.187173 4.674190 3.655985 2.544574 6.692951 43 H 6.607743 5.156987 4.584953 5.190192 5.964521 44 H 11.681458 6.870159 4.781393 5.187326 7.118440 45 H 4.579974 6.829734 5.822013 6.887403 6.744418 46 H 4.593712 5.575038 4.867195 6.222739 3.671464 47 H 2.674480 8.946549 7.720759 9.032047 8.214302 48 H 2.673212 8.048995 7.046302 8.555532 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969082 4.805303 0.000000 39 H 3.119404 4.649210 2.380427 0.000000 40 H 4.944736 6.183249 5.997474 4.953119 0.000000 41 H 4.480635 6.246566 4.717189 2.499204 4.300363 42 H 6.157282 6.977072 4.550375 5.269083 4.181323 43 H 6.856003 5.696093 6.559569 8.254977 9.369696 44 H 7.140078 8.291955 3.748233 4.555856 6.653067 45 H 8.034756 6.818910 7.355796 9.205035 11.167764 46 H 5.409737 4.671947 4.715055 6.089809 9.581731 47 H 9.745107 8.545840 8.813009 10.686382 13.296535 48 H 7.740611 6.970140 6.780677 8.170966 12.014757 41 42 43 44 45 41 H 0.000000 42 H 6.034347 0.000000 43 H 10.423568 7.522690 0.000000 44 H 5.465055 4.165554 9.284425 0.000000 45 H 11.571652 9.171311 2.215340 10.154816 0.000000 46 H 8.520470 8.398813 4.799555 8.140149 4.297844 47 H 13.147926 11.231770 4.669472 11.549544 2.454400 48 H 10.575703 10.629445 6.335625 9.837690 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8927526699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 506. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2495 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 1349 250. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000327 -0.000004026 -0.000002001 2 9 -0.000000170 -0.000003026 -0.000001937 3 9 0.000000277 0.000001959 -0.000002423 4 8 0.000000140 0.000001822 0.000000714 5 7 -0.000000231 -0.000001491 0.000003071 6 7 -0.000000023 -0.000000212 -0.000001198 7 7 -0.000000171 0.000000086 0.000004390 8 7 -0.000000328 -0.000001545 0.000005107 9 7 0.000000127 0.000003301 0.000002442 10 6 -0.000000011 0.000000053 -0.000000270 11 6 0.000000059 -0.000000505 -0.000002360 12 6 -0.000000229 -0.000001812 0.000001300 13 6 0.000000115 0.000000549 -0.000000896 14 6 0.000000276 0.000001486 -0.000003797 15 6 0.000000045 -0.000001443 -0.000001909 16 6 -0.000000030 -0.000000961 -0.000001822 17 6 0.000000261 0.000002602 -0.000000558 18 6 -0.000000178 -0.000001462 -0.000000872 19 6 0.000000005 -0.000000569 -0.000002256 20 6 0.000000321 0.000003113 -0.000001082 21 6 -0.000000367 -0.000002724 0.000003392 22 6 -0.000000254 -0.000003764 -0.000001203 23 6 0.000000236 0.000001522 -0.000001921 24 6 -0.000000063 -0.000000501 -0.000000164 25 6 -0.000000257 0.000000053 0.000005521 26 6 -0.000000116 -0.000001722 0.000000304 27 6 0.000000115 0.000001717 0.000000060 28 6 -0.000000109 -0.000000756 0.000000923 29 6 0.000000188 0.000002705 0.000000764 30 6 0.000000027 0.000001471 0.000001225 31 6 0.000000382 0.000002520 0.000001738 32 1 -0.000000034 -0.000001741 -0.000003194 33 1 -0.000000261 -0.000001991 0.000001970 34 1 -0.000000326 -0.000003386 0.000000517 35 1 0.000000364 0.000002735 -0.000002979 36 1 0.000000353 0.000002097 -0.000004203 37 1 0.000000305 0.000001060 -0.000005287 38 1 0.000000093 0.000001907 0.000002173 39 1 0.000000342 0.000003836 0.000000058 40 1 -0.000000043 -0.000001812 -0.000002881 41 1 0.000000465 0.000004719 -0.000000861 42 1 -0.000000484 -0.000004031 0.000002635 43 1 -0.000000400 -0.000004991 -0.000001063 44 1 -0.000000159 0.000001221 0.000006770 45 1 -0.000000331 -0.000003465 0.000000055 46 1 0.000000245 0.000002675 -0.000000180 47 1 -0.000000201 -0.000001719 0.000001223 48 1 0.000000361 0.000004445 0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000022 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= 3.37D-11 DEPred=-1.26D-12 R=-2.68D+01 Trust test=-2.68D+01 RLast= 9.73D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00314 0.00490 0.00540 Eigenvalues --- 0.00728 0.00997 0.01328 0.01397 0.01546 Eigenvalues --- 0.01631 0.01804 0.01911 0.02030 0.02043 Eigenvalues --- 0.02111 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02277 0.02347 Eigenvalues --- 0.02415 0.02466 0.02808 0.02866 0.03896 Eigenvalues --- 0.04550 0.04955 0.05156 0.05427 0.05628 Eigenvalues --- 0.05666 0.05731 0.05987 0.06593 0.06881 Eigenvalues --- 0.07805 0.07874 0.08379 0.09250 0.12717 Eigenvalues --- 0.14484 0.15281 0.15699 0.15985 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16021 0.16058 0.16117 0.16392 0.17395 Eigenvalues --- 0.17821 0.19046 0.19495 0.20990 0.21988 Eigenvalues --- 0.22461 0.22825 0.23177 0.23535 0.23847 Eigenvalues --- 0.24063 0.24521 0.24585 0.24887 0.24978 Eigenvalues --- 0.25072 0.25469 0.25961 0.26251 0.27160 Eigenvalues --- 0.27411 0.28405 0.29343 0.30220 0.31268 Eigenvalues --- 0.32200 0.33068 0.33557 0.33993 0.34338 Eigenvalues --- 0.34489 0.34563 0.34628 0.34865 0.35237 Eigenvalues --- 0.35350 0.35376 0.35399 0.35533 0.35618 Eigenvalues --- 0.35628 0.35702 0.35917 0.35996 0.36437 Eigenvalues --- 0.36759 0.41296 0.41677 0.42234 0.42339 Eigenvalues --- 0.42663 0.43353 0.45126 0.45354 0.45938 Eigenvalues --- 0.46344 0.46700 0.47035 0.47354 0.47445 Eigenvalues --- 0.48006 0.48412 0.48886 0.49966 0.50992 Eigenvalues --- 0.52269 0.53101 0.54700 0.55121 0.59040 Eigenvalues --- 0.62717 0.64652 1.22133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.95174780D-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= 1.43028919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 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3.13958 D102 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D105 -3.13931 0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.571029D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455934 2.590364 2 9 0 -3.561576 -1.046952 1.719173 3 9 0 -6.947931 -0.992630 -1.521499 4 8 0 -0.807801 0.398216 -1.194843 5 7 0 -2.256837 1.996804 0.866953 6 7 0 1.600806 -1.023286 0.196114 7 7 0 -2.030688 2.790711 -0.215269 8 7 0 -3.938347 3.410138 0.846305 9 7 0 8.794328 0.587302 -1.735619 10 6 0 -1.523859 -0.145792 -0.105923 11 6 0 -0.842225 -1.500986 0.250490 12 6 0 -1.428113 0.829449 1.089838 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410773 -0.970472 15 6 0 0.517372 -1.309112 0.857998 16 6 0 -3.939321 -0.824078 0.434980 17 6 0 -3.439382 -0.163218 -1.786865 18 6 0 2.690226 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121643 20 6 0 -4.766073 -0.362095 -2.155130 21 6 0 -3.400028 2.371757 1.469687 22 6 0 2.418203 -1.093293 2.365018 23 6 0 -5.660566 -0.795972 -1.188545 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618070 -0.172456 26 6 0 5.138326 -0.426439 1.262522 27 6 0 4.131984 -0.414890 -0.932697 28 6 0 6.369665 -0.127671 0.707282 29 6 0 5.358969 -0.116125 -1.500427 30 6 0 6.491020 0.029981 -0.683473 31 6 0 7.755530 0.336212 -1.260683 32 1 0 -1.480881 -1.969965 1.007516 33 1 0 -0.388194 1.150042 1.199661 34 1 0 -1.755133 0.369008 2.022897 35 1 0 -0.120133 -1.965621 -1.733746 36 1 0 -1.752180 -2.572917 -1.399444 37 1 0 -0.343158 -3.381809 -0.694612 38 1 0 -1.067720 1.334347 -1.263667 39 1 0 -2.718093 0.171422 -2.524742 40 1 0 -5.976003 -1.370112 0.872770 41 1 0 -5.106194 -0.186374 -3.168928 42 1 0 -3.783648 1.870496 2.347731 43 1 0 3.092396 -1.056866 3.208857 44 1 0 -3.189179 4.403582 -0.905255 45 1 0 5.064199 -0.543765 2.339113 46 1 0 3.253757 -0.528296 -1.558774 47 1 0 7.242958 -0.014367 1.340702 48 1 0 5.451035 0.005827 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429380 0.000000 3 F 8.750134 4.687463 0.000000 4 O 4.497764 4.261841 6.304154 0.000000 5 N 4.899472 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382422 8.719636 3.123591 4.944935 7 N 5.805565 4.562165 6.340283 2.859904 1.361115 8 N 6.986666 4.557358 5.835106 4.799821 2.196682 9 N 9.349198 12.933474 15.822792 9.619203 11.440643 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823048 12 C 3.503009 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116151 6.372168 2.818341 5.004320 15 C 1.755700 4.177101 7.841742 2.980807 4.315716 16 C 5.210296 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291497 9.970670 4.342698 5.732601 19 C 6.532945 2.340383 2.347519 4.869799 4.340178 20 C 7.367198 4.114617 2.357874 4.143446 4.581884 21 C 5.764501 3.431605 5.731833 4.208827 1.345646 22 C 1.710367 6.014734 10.140987 5.030339 5.800767 23 C 7.480965 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679321 11.131291 5.174387 6.776419 25 C 6.931896 5.058047 6.174834 4.064902 2.089891 26 C 4.687793 8.733949 12.415674 6.486534 7.792113 27 C 4.985242 8.162279 11.110581 5.013116 7.062014 28 C 6.062704 10.024897 13.530484 7.443833 8.885687 29 C 6.297772 9.529344 12.338091 6.195722 8.250421 30 C 6.763713 10.391688 13.503830 7.325973 9.099297 31 C 8.182423 11.784294 14.765691 8.563808 10.369759 32 H 2.792861 2.384891 6.102437 3.303287 4.044395 33 H 3.169870 3.894487 7.417945 2.544594 2.078348 34 H 3.160428 2.315260 6.432881 3.354421 2.058552 35 H 4.442503 4.960861 6.900043 2.520125 5.199034 36 H 4.846363 3.915132 5.432130 3.124315 5.125777 37 H 3.965021 4.651466 7.072125 3.841187 5.918626 38 H 5.097748 4.559302 6.329153 0.973979 2.528317 39 H 6.397149 4.495188 4.500338 2.338650 3.879223 40 H 6.953988 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401243 42 H 5.637976 2.992641 5.760305 4.855214 2.130683 43 H 2.443894 6.818696 11.099035 6.059816 6.589667 44 H 7.884476 6.060910 6.605080 4.668809 3.130904 45 H 4.405024 8.662651 12.625255 6.917843 7.887922 46 H 4.927960 7.580416 10.212318 4.181760 6.528930 47 H 6.755946 10.860361 14.509671 8.450676 9.721901 48 H 7.127423 10.038499 12.483596 6.421102 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151118 13.294951 0.000000 10 C 3.259564 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661382 2.431656 3.608399 10.608493 1.545997 13 C 4.680507 3.328912 4.134722 11.886440 1.529507 14 C 2.976530 5.407427 6.876424 10.042919 2.541845 15 C 1.301390 4.945004 6.490369 8.878695 2.539504 16 C 5.548851 4.139131 4.254148 12.994203 2.566535 17 C 5.484106 3.630431 4.466702 12.256817 2.548548 18 C 1.377976 6.117402 7.906084 6.863422 4.428364 19 C 6.873100 5.025342 4.696991 14.280727 3.858750 20 C 6.819287 4.602780 4.891164 13.600067 3.841613 21 C 6.177107 2.211265 1.325379 12.734229 3.512920 22 C 2.318875 6.444842 7.936819 7.764959 4.747964 23 C 7.395707 5.194956 4.979760 14.531231 4.325176 24 C 2.452690 6.938220 8.890381 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343231 4.069024 26 C 3.742660 7.995541 9.862989 4.835584 6.807064 27 C 2.837468 6.983488 9.106368 4.835961 5.722284 28 C 4.879081 8.940581 10.899107 3.515387 7.935323 29 C 4.221964 8.044150 10.216739 3.514515 7.022737 30 C 5.079098 8.969969 11.069660 2.592845 8.037583 31 C 6.469244 10.143348 12.273352 1.169492 9.363379 32 H 3.324360 4.945860 5.916979 10.938205 2.137570 33 H 3.112327 2.718751 4.223326 9.656669 2.161821 34 H 4.066687 3.309073 3.924190 11.201125 2.202358 35 H 2.752088 5.345904 7.080551 9.272812 2.816386 36 H 4.023640 5.499849 6.754233 11.014936 2.759757 37 H 3.183555 6.416972 7.837752 10.016546 3.494627 38 H 3.848432 2.036527 4.123274 9.901556 1.933712 39 H 5.242449 3.559054 4.831383 11.546926 2.716156 40 H 7.614866 5.836248 5.196493 15.126064 4.719998 41 H 7.550350 5.200564 5.515511 13.995622 4.713466 42 H 6.480415 3.238616 2.156087 13.286302 3.897753 43 H 3.361932 7.264605 8.658356 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603885 4.910094 45 H 4.100911 8.245060 9.945233 5.638849 7.038401 46 H 2.461076 6.383272 8.545292 5.654534 5.008263 47 H 5.844816 9.812748 11.704411 3.497500 8.886342 48 H 4.853849 8.324537 10.557083 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047423 0.000000 15 C 1.501462 2.900363 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821073 4.502923 17 C 3.561694 3.647741 1.396625 3.591207 4.895332 18 C 3.667859 4.465208 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841725 5.842334 20 C 4.741378 4.805370 2.441106 4.652810 6.155532 21 C 4.798639 2.532084 3.406115 5.983010 5.410082 22 C 3.907407 4.485216 6.150298 4.791930 2.435333 23 C 5.077822 5.074119 2.795738 5.164311 6.528290 24 C 4.932439 5.641508 7.049991 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687689 8.310162 6.611717 4.721860 27 C 5.227074 6.045966 7.132038 5.283661 4.131784 28 C 7.355679 7.865606 9.434815 7.672052 5.972257 29 C 6.590778 7.325848 8.410813 6.556582 5.516017 30 C 7.549347 8.154535 9.488186 7.656226 6.312984 31 C 8.920782 9.492498 10.793676 8.952397 7.719251 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055709 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441528 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769157 3.741905 39 H 3.744028 3.893872 2.131677 3.594076 4.909495 40 H 5.173009 5.056530 3.427959 5.629083 6.493678 41 H 5.621570 5.718152 3.426278 5.354442 7.007222 42 H 4.941384 2.866116 3.708875 6.203372 5.552296 43 H 4.942714 5.336986 7.144182 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034377 45 H 6.337544 6.752519 8.532560 6.954211 4.842839 46 H 4.582209 5.547839 6.332993 4.472196 3.733398 47 H 8.292695 8.715643 10.397205 8.667905 6.866067 48 H 7.060906 7.837645 8.700740 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785493 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125644 2.427383 0.000000 21 C 3.402178 4.127078 6.925047 4.114158 4.741237 22 C 6.649484 7.239784 1.376703 8.010838 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779528 1.463878 9.287671 9.147625 25 C 4.567276 4.128199 7.414641 5.156693 4.759676 26 C 9.123958 9.107421 2.503355 10.490197 10.477672 27 C 8.196581 7.623551 2.482292 9.483075 8.981790 28 C 10.336069 10.121237 3.772442 11.691519 11.500132 29 C 9.523927 8.803138 3.759314 10.793063 10.149168 30 C 10.524845 9.993382 4.270598 11.838412 11.359650 31 C 11.873967 11.218393 5.693939 13.172099 12.572916 32 H 2.772144 3.861169 4.307452 4.003850 4.835294 33 H 4.134294 4.466960 3.699691 5.457696 5.719004 34 H 2.952221 4.199314 4.727011 4.237123 5.201556 35 H 4.537916 3.777418 4.084500 5.554208 4.932912 36 H 3.347706 2.967051 5.334133 4.131287 3.813443 37 H 4.555255 4.597711 4.284875 5.519657 5.551033 38 H 3.973699 2.853282 4.934938 5.020690 4.165385 39 H 3.352964 1.084760 6.559277 3.870448 2.148366 40 H 2.153575 3.868422 8.680667 1.082753 3.412947 41 H 3.841407 2.165386 8.883590 3.402247 1.083672 42 H 3.308108 4.620540 7.162073 3.951148 5.121072 43 H 7.562647 8.271636 2.221467 8.915857 9.539948 44 H 5.448612 4.657843 8.147897 5.913472 5.173052 45 H 9.206936 9.459355 2.733614 10.582671 10.810434 46 H 7.470134 6.706968 2.674757 8.704420 8.043689 47 H 11.248081 11.131766 4.647516 12.615418 12.512338 48 H 9.895692 8.926843 4.628933 11.105557 10.232330 21 22 23 24 25 21 C 0.000000 22 C 6.830812 0.000000 23 C 4.712826 8.830782 0.000000 24 C 8.028586 2.531804 9.800419 0.000000 25 C 2.088026 7.664167 5.218725 8.242008 0.000000 26 C 8.987564 3.009860 11.079727 1.404598 9.261153 27 C 8.382604 3.777857 9.803302 1.404067 8.287912 28 C 10.113125 4.392558 12.197018 2.426399 10.192311 29 C 9.577638 4.954253 11.044890 2.426748 9.312878 30 C 10.390035 5.209883 12.190091 2.806823 10.223485 31 C 11.663826 6.608801 13.463977 4.230176 11.362840 32 H 4.769411 4.220689 4.865255 5.680620 5.927813 33 H 3.261387 3.777098 6.106423 4.772555 3.893306 34 H 2.650042 4.435324 5.188732 6.037726 4.135321 35 H 6.311303 4.899385 5.688736 4.866805 6.504461 36 H 5.949547 5.809695 4.298546 6.363707 6.447207 37 H 6.865287 4.714208 5.933410 5.295506 7.529832 38 H 3.739933 5.586810 5.063411 5.680979 3.226328 39 H 4.611070 7.203526 3.373340 7.386073 4.187530 40 H 4.581871 8.530306 2.162904 10.014673 5.867548 41 H 5.565230 9.384221 2.144960 9.807360 5.254036 42 H 1.081382 6.873667 4.810209 8.374310 3.149098 43 H 7.545312 1.080707 9.798957 2.938018 8.440662 44 H 3.132591 8.506060 5.763972 8.849603 1.081014 45 H 8.994404 2.702581 11.292854 2.164344 9.474671 46 H 7.864778 4.051359 8.926022 2.148192 7.686675 47 H 10.907950 5.048917 13.172279 3.409713 11.036762 48 H 10.014724 5.899606 11.226377 3.410428 9.560362 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747318 5.237172 6.895190 6.474838 7.219717 34 H 6.980736 6.633866 8.245597 7.953590 8.685529 35 H 6.244846 4.596406 7.173156 5.787541 6.985188 36 H 7.692367 6.284769 8.739673 7.524257 8.673986 37 H 6.527730 5.374588 7.590568 6.620293 7.638483 38 H 6.927987 5.496025 7.831784 6.592591 7.692369 39 H 8.742089 7.057048 9.650015 8.146829 9.392445 40 H 11.161126 10.312301 12.409132 11.648438 12.641550 41 H 11.164478 9.507727 12.112960 10.597568 11.862531 42 H 9.276595 8.868001 10.477286 10.116443 10.869429 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867912 8.764579 10.700656 9.687766 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546102 3.311394 0.000000 34 H 10.061594 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715515 0.000000 36 H 9.943783 2.496120 4.740910 4.513020 1.773172 37 H 8.929326 2.486957 4.912023 4.842226 1.770630 38 H 8.879529 4.030813 2.561973 3.493696 3.465355 39 H 10.550914 4.311969 4.500811 4.652671 3.455723 40 H 14.000648 4.536970 6.138537 4.707767 6.437372 41 H 13.013010 5.810919 6.567351 6.204281 5.485095 42 H 12.187178 4.674190 3.655985 2.544574 6.692951 43 H 6.607744 5.156987 4.584956 5.190198 5.964521 44 H 11.681459 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822020 6.887411 6.744417 46 H 4.593712 5.575038 4.867195 6.222740 3.671465 47 H 2.674480 8.946549 7.720766 9.032054 8.214301 48 H 2.673213 8.048995 7.046304 8.555534 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119403 4.649209 2.380427 0.000000 40 H 4.944732 6.183247 5.997474 4.953119 0.000000 41 H 4.480633 6.246563 4.717190 2.499204 4.300363 42 H 6.157280 6.977072 4.550375 5.269084 4.181324 43 H 6.856002 5.696092 6.559568 8.254976 9.369700 44 H 7.140079 8.291955 3.748233 4.555858 6.653068 45 H 8.034755 6.818907 7.355798 9.205033 11.167769 46 H 5.409737 4.671950 4.715049 6.089802 9.581728 47 H 9.745106 8.545837 8.813010 10.686380 13.296538 48 H 7.740611 6.970142 6.780673 8.170958 12.014755 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522697 0.000000 44 H 5.465058 4.165554 9.284428 0.000000 45 H 11.571652 9.171321 2.215340 10.154822 0.000000 46 H 8.520462 8.398812 4.799555 8.140143 4.297844 47 H 13.147924 11.231779 4.669472 11.549549 2.454400 48 H 10.575695 10.629445 6.335626 9.837685 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926482530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2635 201. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 -0.000004236 -0.000002044 2 9 -0.000000183 -0.000003022 -0.000001975 3 9 0.000000273 0.000001964 -0.000002423 4 8 0.000000128 0.000001850 0.000000692 5 7 -0.000000305 -0.000001596 0.000002984 6 7 0.000000024 -0.000000284 -0.000001219 7 7 -0.000000121 0.000000188 0.000004404 8 7 -0.000000400 -0.000001681 0.000004997 9 7 0.000000222 0.000003308 0.000002395 10 6 0.000000010 0.000000021 -0.000000272 11 6 0.000000021 -0.000000457 -0.000002337 12 6 -0.000000245 -0.000001881 0.000001289 13 6 0.000000098 0.000000566 -0.000000866 14 6 0.000000293 0.000001468 -0.000003788 15 6 -0.000000057 -0.000001293 -0.000001854 16 6 -0.000000035 -0.000000969 -0.000001777 17 6 0.000000260 0.000002612 -0.000000576 18 6 -0.000000114 -0.000001570 -0.000000864 19 6 0.000000022 -0.000000567 -0.000002247 20 6 0.000000322 0.000003112 -0.000001089 21 6 -0.000000285 -0.000002564 0.000003567 22 6 -0.000000306 -0.000003581 -0.000001197 23 6 0.000000226 0.000001507 -0.000001913 24 6 -0.000000038 -0.000000513 -0.000000173 25 6 -0.000000222 0.000000077 0.000005552 26 6 -0.000000111 -0.000001717 0.000000257 27 6 0.000000172 0.000001740 0.000000086 28 6 -0.000000088 -0.000000751 0.000000796 29 6 0.000000293 0.000002731 0.000000826 30 6 0.000000124 0.000001478 0.000001174 31 6 0.000000005 0.000002462 0.000001915 32 1 -0.000000029 -0.000001745 -0.000003193 33 1 -0.000000262 -0.000001973 0.000001965 34 1 -0.000000326 -0.000003385 0.000000511 35 1 0.000000370 0.000002738 -0.000002992 36 1 0.000000365 0.000002096 -0.000004193 37 1 0.000000311 0.000001056 -0.000005290 38 1 0.000000093 0.000001923 0.000002155 39 1 0.000000345 0.000003840 0.000000056 40 1 -0.000000045 -0.000001812 -0.000002886 41 1 0.000000465 0.000004720 -0.000000865 42 1 -0.000000476 -0.000004034 0.000002629 43 1 -0.000000411 -0.000004961 -0.000001062 44 1 -0.000000159 0.000001210 0.000006768 45 1 -0.000000327 -0.000003455 0.000000054 46 1 0.000000245 0.000002667 -0.000000189 47 1 -0.000000228 -0.000001721 0.000001215 48 1 0.000000353 0.000004435 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006768 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000017 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00315 0.00489 0.00542 Eigenvalues --- 0.00727 0.00996 0.01328 0.01397 0.01545 Eigenvalues --- 0.01632 0.01804 0.01910 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02277 0.02347 Eigenvalues --- 0.02416 0.02466 0.02800 0.02871 0.03897 Eigenvalues --- 0.04568 0.04955 0.05155 0.05430 0.05628 Eigenvalues --- 0.05666 0.05740 0.05989 0.06599 0.06889 Eigenvalues --- 0.07808 0.07876 0.08380 0.09251 0.12718 Eigenvalues --- 0.14480 0.15280 0.15694 0.15985 0.15998 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16021 0.16058 0.16116 0.16392 0.17384 Eigenvalues --- 0.17826 0.19046 0.19510 0.20993 0.21988 Eigenvalues --- 0.22461 0.22827 0.23174 0.23537 0.23846 Eigenvalues --- 0.24066 0.24525 0.24582 0.24886 0.24978 Eigenvalues --- 0.25074 0.25473 0.25965 0.26255 0.27157 Eigenvalues --- 0.27411 0.28411 0.29345 0.30224 0.31289 Eigenvalues --- 0.32202 0.33071 0.33545 0.34000 0.34340 Eigenvalues --- 0.34489 0.34563 0.34629 0.34864 0.35235 Eigenvalues --- 0.35349 0.35377 0.35400 0.35533 0.35616 Eigenvalues --- 0.35630 0.35700 0.35918 0.35999 0.36423 Eigenvalues --- 0.36760 0.41294 0.41681 0.42212 0.42341 Eigenvalues --- 0.42672 0.43369 0.45126 0.45351 0.45940 Eigenvalues --- 0.46333 0.46699 0.47028 0.47346 0.47445 Eigenvalues --- 0.48007 0.48411 0.48877 0.49965 0.50988 Eigenvalues --- 0.52274 0.53088 0.54702 0.55122 0.59041 Eigenvalues --- 0.62701 0.64669 1.22134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.47189439D-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= 1.42657105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 -0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26728 A6 1.95068 0.00000 0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 -0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 -0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A44 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 0.00000 0.00000 0.00000 0.00000 2.08206 A47 2.19992 -0.00000 0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10408 0.00000 0.00000 -0.00000 -0.00000 2.10408 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06809 -0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08396 0.00000 0.00000 -0.00000 -0.00000 2.08396 A62 2.13113 0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07348 A74 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A75 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A84 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12958 0.00000 0.00000 0.00000 0.00000 -3.12958 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D5 -2.87978 0.00000 0.00000 0.00000 0.00000 -2.87978 D6 -0.80471 -0.00000 0.00000 -0.00000 -0.00000 -0.80471 D7 1.31819 -0.00000 0.00000 -0.00000 -0.00000 1.31819 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01587 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 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0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.426998D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455937 2.590362 2 9 0 -3.561575 -1.046953 1.719174 3 9 0 -6.947933 -0.992629 -1.521495 4 8 0 -0.807802 0.398216 -1.194845 5 7 0 -2.256835 1.996804 0.866952 6 7 0 1.600806 -1.023287 0.196113 7 7 0 -2.030687 2.790711 -0.215270 8 7 0 -3.938345 3.410137 0.846305 9 7 0 8.794328 0.587303 -1.735617 10 6 0 -1.523859 -0.145792 -0.105925 11 6 0 -0.842226 -1.500987 0.250488 12 6 0 -1.428111 0.829448 1.089837 13 6 0 -2.985931 -0.386778 -0.484957 14 6 0 -0.760059 -2.410774 -0.970474 15 6 0 0.517372 -1.309113 0.857996 16 6 0 -3.939321 -0.824078 0.434980 17 6 0 -3.439384 -0.163218 -1.786864 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034889 0.121645 20 6 0 -4.766075 -0.362094 -2.155129 21 6 0 -3.400026 2.371757 1.469687 22 6 0 2.418202 -1.093293 2.365017 23 6 0 -5.660567 -0.795971 -1.188542 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068484 3.618070 -0.172457 26 6 0 5.138325 -0.426436 1.262523 27 6 0 4.131985 -0.414892 -0.932697 28 6 0 6.369664 -0.127668 0.707284 29 6 0 5.358970 -0.116127 -1.500426 30 6 0 6.491020 0.029982 -0.683472 31 6 0 7.755530 0.336213 -1.260681 32 1 0 -1.480881 -1.969966 1.007514 33 1 0 -0.388192 1.150041 1.199658 34 1 0 -1.755131 0.369007 2.022895 35 1 0 -0.120133 -1.965621 -1.733748 36 1 0 -1.752179 -2.572917 -1.399447 37 1 0 -0.343158 -3.381810 -0.694614 38 1 0 -1.067721 1.334346 -1.263669 39 1 0 -2.718095 0.171423 -2.524742 40 1 0 -5.976002 -1.370112 0.872772 41 1 0 -5.106197 -0.186373 -3.168925 42 1 0 -3.783645 1.870496 2.347732 43 1 0 3.092395 -1.056865 3.208857 44 1 0 -3.189178 4.403582 -0.905256 45 1 0 5.064197 -0.543761 2.339114 46 1 0 3.253758 -0.528300 -1.558774 47 1 0 7.242957 -0.014363 1.340704 48 1 0 5.451037 0.005823 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429377 0.000000 3 F 8.750133 4.687463 0.000000 4 O 4.497766 4.261841 6.304154 0.000000 5 N 4.899472 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382421 8.719637 3.123592 4.944934 7 N 5.805565 4.562165 6.340284 2.859904 1.361115 8 N 6.986666 4.557358 5.835105 4.799820 2.196682 9 N 9.349198 12.933472 15.822794 9.619204 11.440641 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503009 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116152 6.372170 2.818340 5.004320 15 C 1.755700 4.177100 7.841742 2.980808 4.315715 16 C 5.210294 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291495 9.970670 4.342700 5.732600 19 C 6.532944 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143446 4.581883 21 C 5.764500 3.431605 5.731833 4.208827 1.345646 22 C 1.710367 6.014731 10.140986 5.030339 5.800765 23 C 7.480963 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679320 11.131291 5.174388 6.776418 25 C 6.931896 5.058047 6.174834 4.064902 2.089891 26 C 4.687793 8.733947 12.415674 6.486535 7.792109 27 C 4.985242 8.162278 11.110583 5.013119 7.062014 28 C 6.062704 10.024895 13.530484 7.443834 8.885684 29 C 6.297772 9.529343 12.338094 6.195724 8.250421 30 C 6.763713 10.391687 13.503832 7.325974 9.099295 31 C 8.182423 11.784293 14.765693 8.563809 10.369757 32 H 2.792861 2.384890 6.102437 3.303287 4.044395 33 H 3.169870 3.894488 7.417945 2.544594 2.078348 34 H 3.160427 2.315260 6.432881 3.354421 2.058552 35 H 4.442503 4.960861 6.900045 2.520125 5.199034 36 H 4.846362 3.915134 5.432133 3.124314 5.125777 37 H 3.965021 4.651466 7.072127 3.841187 5.918626 38 H 5.097749 4.559303 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953985 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401243 42 H 5.637974 2.992642 5.760305 4.855214 2.130683 43 H 2.443894 6.818692 11.099033 6.059817 6.589664 44 H 7.884477 6.060910 6.605079 4.668809 3.130904 45 H 4.405024 8.662648 12.625254 6.917843 7.887918 46 H 4.927960 7.580416 10.212321 4.181763 6.528931 47 H 6.755946 10.860358 14.509671 8.450677 9.721897 48 H 7.127423 10.038499 12.483600 6.421104 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151117 13.294950 0.000000 10 C 3.259564 2.981926 4.402400 10.471786 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608399 10.608491 1.545997 13 C 4.680508 3.328912 4.134721 11.886441 1.529507 14 C 2.976530 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945003 6.490368 8.878695 2.539505 16 C 5.548851 4.139131 4.254147 12.994202 2.566535 17 C 5.484107 3.630431 4.466700 12.256819 2.548548 18 C 1.377976 6.117401 7.906083 6.863422 4.428364 19 C 6.873100 5.025343 4.696990 14.280727 3.858750 20 C 6.819289 4.602780 4.891163 13.600069 3.841613 21 C 6.177106 2.211265 1.325379 12.734226 3.512920 22 C 2.318875 6.444841 7.936817 7.764959 4.747963 23 C 7.395707 5.194957 4.979759 14.531233 4.325176 24 C 2.452690 6.938219 8.890379 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343230 4.069024 26 C 3.742660 7.995538 9.862985 4.835584 6.807063 27 C 2.837468 6.983489 9.106368 4.835961 5.722285 28 C 4.879081 8.940578 10.899104 3.515387 7.935323 29 C 4.221964 8.044150 10.216739 3.514515 7.022738 30 C 5.079098 8.969968 11.069658 2.592845 8.037583 31 C 6.469244 10.143347 12.273350 1.169492 9.363379 32 H 3.324360 4.945860 5.916979 10.938205 2.137570 33 H 3.112326 2.718751 4.223326 9.656666 2.161821 34 H 4.066685 3.309073 3.924190 11.201123 2.202358 35 H 2.752088 5.345904 7.080551 9.272812 2.816386 36 H 4.023640 5.499850 6.754233 11.014936 2.759758 37 H 3.183554 6.416972 7.837752 10.016546 3.494627 38 H 3.848433 2.036527 4.123273 9.901557 1.933712 39 H 5.242451 3.559054 4.831381 11.546929 2.716156 40 H 7.614865 5.836248 5.196492 15.126064 4.719998 41 H 7.550351 5.200565 5.515509 13.995626 4.713466 42 H 6.480414 3.238616 2.156087 13.286299 3.897753 43 H 3.361932 7.264602 8.658352 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603885 4.910094 45 H 4.100911 8.245056 9.945228 5.638849 7.038400 46 H 2.461076 6.383275 8.545294 5.654534 5.008264 47 H 5.844816 9.812744 11.704407 3.497500 8.886342 48 H 4.853849 8.324538 10.557084 3.495640 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821074 4.502922 17 C 3.561694 3.647741 1.396625 3.591209 4.895332 18 C 3.667859 4.465206 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841727 5.842334 20 C 4.741378 4.805370 2.441106 4.652812 6.155533 21 C 4.798639 2.532084 3.406115 5.983010 5.410081 22 C 3.907407 4.485213 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164312 6.528290 24 C 4.932439 5.641506 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687686 8.310162 6.611717 4.721861 27 C 5.227074 6.045965 7.132039 5.283660 4.131785 28 C 7.355679 7.865604 9.434815 7.672053 5.972257 29 C 6.590779 7.325848 8.410814 6.556582 5.516017 30 C 7.549347 8.154533 9.488187 7.656226 6.312984 31 C 8.920782 9.492496 10.793676 8.952397 7.719250 32 H 1.095860 2.801122 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055707 35 H 2.162059 4.182804 3.502145 1.090987 2.748555 36 H 2.167795 4.228196 2.671636 1.092982 3.441527 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769156 3.741906 39 H 3.744028 3.893872 2.131677 3.594077 4.909496 40 H 5.173009 5.056530 3.427959 5.629085 6.493677 41 H 5.621571 5.718152 3.426278 5.354443 7.007223 42 H 4.941384 2.866116 3.708875 6.203373 5.552295 43 H 4.942714 5.336984 7.144180 5.843054 3.495843 44 H 6.458163 4.456028 4.813056 7.234660 7.034377 45 H 6.337544 6.752515 8.532559 6.954212 4.842839 46 H 4.582209 5.547839 6.332995 4.472196 3.733398 47 H 8.292695 8.715639 10.397205 8.667906 6.866067 48 H 7.060907 7.837645 8.700742 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785494 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402178 4.127078 6.925045 4.114158 4.741237 22 C 6.649482 7.239784 1.376703 8.010837 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779529 1.463878 9.287671 9.147627 25 C 4.567276 4.128198 7.414640 5.156693 4.759675 26 C 9.123957 9.107422 2.503355 10.490196 10.477673 27 C 8.196582 7.623553 2.482292 9.483076 8.981793 28 C 10.336068 10.121238 3.772442 11.691518 11.500133 29 C 9.523927 8.803141 3.759314 10.793064 10.149171 30 C 10.524845 9.993384 4.270598 11.838412 11.359652 31 C 11.873966 11.218396 5.693939 13.172099 12.572918 32 H 2.772143 3.861168 4.307451 4.003850 4.835293 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952221 4.199314 4.727008 4.237123 5.201556 35 H 4.537918 3.777420 4.084501 5.554210 4.932914 36 H 3.347708 2.967053 5.334133 4.131289 3.813445 37 H 4.555256 4.597712 4.284875 5.519658 5.551034 38 H 3.973699 2.853281 4.934939 5.020690 4.165385 39 H 3.352964 1.084760 6.559279 3.870448 2.148366 40 H 2.153575 3.868422 8.680665 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308108 4.620540 7.162070 3.951148 5.121072 43 H 7.562645 8.271636 2.221467 8.915855 9.539947 44 H 5.448612 4.657842 8.147896 5.913471 5.173051 45 H 9.206934 9.459355 2.733614 10.582669 10.810433 46 H 7.470136 6.706971 2.674757 8.704422 8.043693 47 H 11.248080 11.131767 4.647516 12.615417 12.512338 48 H 9.895693 8.926846 4.628933 11.105559 10.232334 21 22 23 24 25 21 C 0.000000 22 C 6.830809 0.000000 23 C 4.712826 8.830781 0.000000 24 C 8.028584 2.531804 9.800420 0.000000 25 C 2.088026 7.664165 5.218724 8.242007 0.000000 26 C 8.987560 3.009861 11.079727 1.404598 9.261151 27 C 8.382604 3.777857 9.803304 1.404067 8.287913 28 C 10.113121 4.392558 12.197018 2.426399 10.192308 29 C 9.577637 4.954253 11.044893 2.426748 9.312879 30 C 10.390033 5.209883 12.190093 2.806823 10.223484 31 C 11.663823 6.608801 13.463978 4.230176 11.362839 32 H 4.769411 4.220689 4.865255 5.680620 5.927813 33 H 3.261387 3.777096 6.106423 4.772553 3.893306 34 H 2.650042 4.435321 5.188732 6.037724 4.135321 35 H 6.311303 4.899386 5.688738 4.866805 6.504461 36 H 5.949549 5.809695 4.298548 6.363707 6.447207 37 H 6.865287 4.714208 5.933411 5.295506 7.529832 38 H 3.739933 5.586810 5.063411 5.680980 3.226328 39 H 4.611070 7.203527 3.373340 7.386076 4.187529 40 H 4.581871 8.530304 2.162904 10.014672 5.867548 41 H 5.565229 9.384221 2.144960 9.807362 5.254035 42 H 1.081383 6.873663 4.810209 8.374307 3.149098 43 H 7.545308 1.080707 9.798955 2.938018 8.440659 44 H 3.132591 8.506058 5.763971 8.849602 1.081014 45 H 8.994399 2.702581 11.292853 2.164344 9.474667 46 H 7.864779 4.051359 8.926025 2.148192 7.686677 47 H 10.907945 5.048917 13.172279 3.409713 11.036758 48 H 10.014724 5.899606 11.226380 3.410428 9.560364 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747315 5.237171 6.895187 6.474837 7.219714 34 H 6.980732 6.633864 8.245593 7.953589 8.685526 35 H 6.244847 4.596406 7.173157 5.787541 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527731 5.374587 7.590569 6.620293 7.638483 38 H 6.927987 5.496028 7.831784 6.592593 7.692370 39 H 8.742091 7.057051 9.650017 8.146833 9.392448 40 H 11.161124 10.312302 12.409131 11.648439 12.641550 41 H 11.164479 9.507731 12.112961 10.597572 11.862535 42 H 9.276590 8.867999 10.477281 10.116442 10.869426 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867910 8.764580 10.700653 9.687767 10.624679 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546099 3.311394 0.000000 34 H 10.061591 2.564568 1.776585 0.000000 35 H 8.218777 3.060420 4.287666 4.715515 0.000000 36 H 9.943784 2.496119 4.740909 4.513020 1.773172 37 H 8.929326 2.486957 4.912022 4.842226 1.770630 38 H 8.879529 4.030813 2.561973 3.493696 3.465354 39 H 10.550917 4.311969 4.500811 4.652671 3.455725 40 H 14.000648 4.536969 6.138537 4.707767 6.437374 41 H 13.013013 5.810918 6.567350 6.204280 5.485097 42 H 12.187175 4.674190 3.655985 2.544574 6.692951 43 H 6.607743 5.156987 4.584953 5.190194 5.964521 44 H 11.681458 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822016 6.887406 6.744418 46 H 4.593712 5.575038 4.867195 6.222739 3.671464 47 H 2.674480 8.946549 7.720762 9.032050 8.214302 48 H 2.673212 8.048995 7.046303 8.555533 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969083 4.805303 0.000000 39 H 3.119404 4.649210 2.380427 0.000000 40 H 4.944734 6.183248 5.997474 4.953119 0.000000 41 H 4.480634 6.246565 4.717189 2.499204 4.300363 42 H 6.157282 6.977072 4.550375 5.269084 4.181324 43 H 6.856003 5.696093 6.559568 8.254977 9.369697 44 H 7.140079 8.291955 3.748233 4.555856 6.653068 45 H 8.034755 6.818908 7.355797 9.205034 11.167766 46 H 5.409737 4.671948 4.715053 6.089807 9.581730 47 H 9.745106 8.545838 8.813009 10.686381 13.296536 48 H 7.740611 6.970141 6.780675 8.170962 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522692 0.000000 44 H 5.465056 4.165554 9.284426 0.000000 45 H 11.571652 9.171315 2.215340 10.154818 0.000000 46 H 8.520467 8.398813 4.799555 8.140146 4.297844 47 H 13.147925 11.231774 4.669472 11.549546 2.454400 48 H 10.575700 10.629445 6.335626 9.837688 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935730 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926946368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2746 1896. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000304 -0.000004047 -0.000001971 2 9 -0.000000132 -0.000003053 -0.000001794 3 9 0.000000301 0.000001962 -0.000002412 4 8 0.000000127 0.000001819 0.000000726 5 7 -0.000000142 -0.000001574 0.000003063 6 7 -0.000000044 -0.000000221 -0.000001198 7 7 -0.000000148 0.000000046 0.000004425 8 7 -0.000000274 -0.000001512 0.000005005 9 7 0.000000122 0.000003298 0.000002443 10 6 -0.000000015 0.000000035 -0.000000270 11 6 0.000000025 -0.000000483 -0.000002367 12 6 -0.000000235 -0.000001800 0.000001283 13 6 0.000000193 0.000000568 -0.000000905 14 6 0.000000278 0.000001489 -0.000003796 15 6 0.000000081 -0.000001414 -0.000001958 16 6 -0.000000104 -0.000000937 -0.000001977 17 6 0.000000235 0.000002596 -0.000000555 18 6 -0.000000243 -0.000001489 -0.000000851 19 6 -0.000000059 -0.000000569 -0.000002308 20 6 0.000000281 0.000003093 -0.000001038 21 6 -0.000000373 -0.000002657 0.000003353 22 6 -0.000000246 -0.000003744 -0.000001190 23 6 0.000000285 0.000001527 -0.000001906 24 6 -0.000000057 -0.000000500 -0.000000178 25 6 -0.000000412 0.000000097 0.000005616 26 6 -0.000000067 -0.000001715 0.000000296 27 6 0.000000110 0.000001723 0.000000053 28 6 -0.000000093 -0.000000755 0.000000895 29 6 0.000000196 0.000002712 0.000000757 30 6 0.000000036 0.000001464 0.000001271 31 6 0.000000351 0.000002518 0.000001749 32 1 -0.000000029 -0.000001748 -0.000003186 33 1 -0.000000260 -0.000001989 0.000001973 34 1 -0.000000326 -0.000003385 0.000000524 35 1 0.000000363 0.000002733 -0.000002979 36 1 0.000000358 0.000002098 -0.000004199 37 1 0.000000308 0.000001056 -0.000005287 38 1 0.000000098 0.000001913 0.000002164 39 1 0.000000348 0.000003838 0.000000059 40 1 -0.000000030 -0.000001809 -0.000002883 41 1 0.000000474 0.000004719 -0.000000856 42 1 -0.000000489 -0.000004056 0.000002659 43 1 -0.000000410 -0.000004990 -0.000001071 44 1 -0.000000145 0.000001208 0.000006771 45 1 -0.000000330 -0.000003465 0.000000058 46 1 0.000000249 0.000002676 -0.000000179 47 1 -0.000000216 -0.000001722 0.000001208 48 1 0.000000365 0.000004446 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000002026 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 0.000000031 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 Trust test= 0.00D+00 RLast= 7.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00231 0.00316 0.00489 0.00539 Eigenvalues --- 0.00729 0.00996 0.01329 0.01396 0.01545 Eigenvalues --- 0.01632 0.01804 0.01911 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02278 0.02346 Eigenvalues --- 0.02415 0.02466 0.02809 0.02875 0.03894 Eigenvalues --- 0.04575 0.04956 0.05157 0.05433 0.05628 Eigenvalues --- 0.05666 0.05748 0.05989 0.06606 0.06878 Eigenvalues --- 0.07808 0.07877 0.08379 0.09250 0.12714 Eigenvalues --- 0.14474 0.15282 0.15688 0.15985 0.15998 Eigenvalues --- 0.16001 0.16002 0.16006 0.16008 0.16011 Eigenvalues --- 0.16021 0.16059 0.16115 0.16392 0.17390 Eigenvalues --- 0.17830 0.19044 0.19509 0.20992 0.21990 Eigenvalues --- 0.22459 0.22826 0.23182 0.23536 0.23840 Eigenvalues --- 0.24062 0.24519 0.24575 0.24882 0.24978 Eigenvalues --- 0.25072 0.25470 0.25965 0.26237 0.27158 Eigenvalues --- 0.27426 0.28420 0.29345 0.30223 0.31301 Eigenvalues --- 0.32202 0.33078 0.33528 0.34003 0.34342 Eigenvalues --- 0.34490 0.34562 0.34633 0.34864 0.35239 Eigenvalues --- 0.35348 0.35376 0.35401 0.35533 0.35612 Eigenvalues --- 0.35632 0.35697 0.35919 0.36001 0.36415 Eigenvalues --- 0.36762 0.41304 0.41682 0.42263 0.42354 Eigenvalues --- 0.42674 0.43363 0.45111 0.45337 0.45926 Eigenvalues --- 0.46336 0.46699 0.47035 0.47339 0.47452 Eigenvalues --- 0.48011 0.48408 0.48841 0.49975 0.50980 Eigenvalues --- 0.52241 0.53063 0.54718 0.55114 0.58980 Eigenvalues --- 0.62689 0.64786 1.22165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.52055229D-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= 1.43696696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 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2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.186829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455933 2.590366 2 9 0 -3.561579 -1.046952 1.719174 3 9 0 -6.947930 -0.992632 -1.521503 4 8 0 -0.807800 0.398215 -1.194841 5 7 0 -2.256838 1.996805 0.866952 6 7 0 1.600806 -1.023286 0.196116 7 7 0 -2.030687 2.790711 -0.215270 8 7 0 -3.938346 3.410140 0.846301 9 7 0 8.794325 0.587304 -1.735623 10 6 0 -1.523859 -0.145792 -0.105922 11 6 0 -0.842226 -1.500986 0.250494 12 6 0 -1.428114 0.829449 1.089839 13 6 0 -2.985930 -0.386778 -0.484956 14 6 0 -0.760060 -2.410775 -0.970467 15 6 0 0.517372 -1.309111 0.858000 16 6 0 -3.939322 -0.824078 0.434979 17 6 0 -3.439380 -0.163220 -1.786865 18 6 0 2.690226 -0.895023 1.030101 19 6 0 -5.271881 -1.034891 0.121640 20 6 0 -4.766071 -0.362097 -2.155132 21 6 0 -3.400029 2.371759 1.469684 22 6 0 2.418204 -1.093292 2.365019 23 6 0 -5.660565 -0.795973 -1.188547 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068483 3.618071 -0.172459 26 6 0 5.138329 -0.426448 1.262521 27 6 0 4.131981 -0.414880 -0.932697 28 6 0 6.369667 -0.127680 0.707280 29 6 0 5.358965 -0.116115 -1.500427 30 6 0 6.491019 0.029982 -0.683475 31 6 0 7.755528 0.336213 -1.260686 32 1 0 -1.480881 -1.969964 1.007521 33 1 0 -0.388196 1.150042 1.199663 34 1 0 -1.755136 0.369009 2.022898 35 1 0 -0.120134 -1.965623 -1.733742 36 1 0 -1.752180 -2.572919 -1.399439 37 1 0 -0.343158 -3.381810 -0.694606 38 1 0 -1.067719 1.334346 -1.263666 39 1 0 -2.718090 0.171420 -2.524741 40 1 0 -5.976004 -1.370113 0.872767 41 1 0 -5.106190 -0.186377 -3.168930 42 1 0 -3.783651 1.870499 2.347728 43 1 0 3.092398 -1.056865 3.208858 44 1 0 -3.189175 4.403583 -0.905259 45 1 0 5.064204 -0.543783 2.339111 46 1 0 3.253752 -0.528279 -1.558771 47 1 0 7.242962 -0.014384 1.340698 48 1 0 5.451029 0.005844 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429384 0.000000 3 F 8.750137 4.687463 0.000000 4 O 4.497764 4.261841 6.304154 0.000000 5 N 4.899474 3.419516 6.053742 2.984324 0.000000 6 N 2.573565 5.382423 8.719635 3.123589 4.944935 7 N 5.805566 4.562166 6.340285 2.859903 1.361115 8 N 6.986669 4.557360 5.835109 4.799821 2.196682 9 N 9.349198 12.933475 15.822789 9.619200 11.440642 10 C 3.769817 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823048 12 C 3.503011 2.910088 6.372398 2.406350 1.448855 13 C 4.964631 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116150 6.372166 2.818341 5.004320 15 C 1.755700 4.177103 7.841743 2.980805 4.315716 16 C 5.210299 1.357026 3.592764 3.735872 3.312814 17 C 6.203445 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291499 9.970670 4.342697 5.732602 19 C 6.532948 2.340383 2.347519 4.869799 4.340179 20 C 7.367199 4.114617 2.357874 4.143446 4.581884 21 C 5.764504 3.431607 5.731835 4.208827 1.345646 22 C 1.710367 6.014737 10.140989 5.030338 5.800769 23 C 7.480967 3.594937 1.344189 4.997545 4.859017 24 C 3.975581 7.679323 11.131290 5.174385 6.776420 25 C 6.931898 5.058049 6.174837 4.064902 2.089892 26 C 4.687793 8.733954 12.415675 6.486535 7.792119 27 C 4.985243 8.162279 11.110577 5.013111 7.062009 28 C 6.062704 10.024901 13.530484 7.443834 8.885692 29 C 6.297772 9.529343 12.338087 6.195717 8.250416 30 C 6.763713 10.391690 13.503827 7.325970 9.099297 31 C 8.182424 11.784296 14.765688 8.563806 10.369758 32 H 2.792861 2.384891 6.102439 3.303287 4.044395 33 H 3.169870 3.894488 7.417945 2.544595 2.078348 34 H 3.160432 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960859 6.900040 2.520125 5.199034 36 H 4.846362 3.915130 5.432128 3.124316 5.125777 37 H 3.965020 4.651465 7.072124 3.841187 5.918626 38 H 5.097748 4.559303 6.329154 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953991 2.578815 2.611448 5.840575 5.016808 41 H 8.319660 5.198074 2.599243 4.766019 5.401244 42 H 5.637980 2.992644 5.760307 4.855214 2.130683 43 H 2.443894 6.818700 11.099037 6.059816 6.589670 44 H 7.884477 6.060912 6.605083 4.668809 3.130904 45 H 4.405024 8.662657 12.625259 6.917846 7.887933 46 H 4.927960 7.580414 10.212312 4.181750 6.528919 47 H 6.755947 10.860366 14.509672 8.450678 9.721909 48 H 7.127423 10.038497 12.483590 6.421094 8.672888 6 7 8 9 10 6 N 0.000000 7 N 5.282381 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151115 13.294949 0.000000 10 C 3.259563 2.981926 4.402401 10.471785 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661383 2.431656 3.608399 10.608494 1.545997 13 C 4.680507 3.328912 4.134723 11.886438 1.529507 14 C 2.976530 5.407427 6.876424 10.042918 2.541845 15 C 1.301389 4.945003 6.490370 8.878695 2.539504 16 C 5.548851 4.139132 4.254150 12.994202 2.566535 17 C 5.484104 3.630432 4.466703 12.256813 2.548548 18 C 1.377976 6.117402 7.906085 6.863422 4.428364 19 C 6.873100 5.025344 4.696994 14.280725 3.858750 20 C 6.819286 4.602781 4.891166 13.600062 3.841613 21 C 6.177107 2.211265 1.325379 12.734228 3.512921 22 C 2.318875 6.444843 7.936822 7.764959 4.747965 23 C 7.395706 5.194958 4.979763 14.531228 4.325176 24 C 2.452690 6.938219 8.890381 5.399667 5.567481 25 C 6.593959 1.327923 1.355644 12.343227 4.069024 26 C 3.742660 7.995546 9.862995 4.835584 6.807066 27 C 2.837468 6.983480 9.106360 4.835961 5.722281 28 C 4.879082 8.940584 10.899112 3.515387 7.935325 29 C 4.221964 8.044142 10.216732 3.514515 7.022734 30 C 5.079098 8.969967 11.069658 2.592845 8.037582 31 C 6.469244 10.143345 12.273350 1.169492 9.363378 32 H 3.324360 4.945860 5.916980 10.938205 2.137570 33 H 3.112328 2.718751 4.223326 9.656670 2.161821 34 H 4.066689 3.309073 3.924190 11.201128 2.202358 35 H 2.752088 5.345904 7.080551 9.272811 2.816386 36 H 4.023639 5.499850 6.754234 11.014936 2.759758 37 H 3.183554 6.416972 7.837753 10.016546 3.494627 38 H 3.848430 2.036526 4.123274 9.901552 1.933712 39 H 5.242447 3.559054 4.831383 11.546921 2.716156 40 H 7.614866 5.836249 5.196496 15.126064 4.719998 41 H 7.550348 5.200565 5.515512 13.995617 4.713466 42 H 6.480416 3.238616 2.156087 13.286303 3.897754 43 H 3.361932 7.264605 8.658359 7.724193 5.755662 44 H 7.321738 2.102269 2.148522 12.603880 4.910095 45 H 4.100911 8.245070 9.945245 5.638849 7.038406 46 H 2.461075 6.383258 8.545279 5.654534 5.008257 47 H 5.844816 9.812755 11.704420 3.497500 8.886345 48 H 4.853849 8.324524 10.557070 3.495641 7.400414 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501462 2.900364 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821072 4.502924 17 C 3.561694 3.647741 1.396625 3.591207 4.895331 18 C 3.667859 4.465210 5.896817 4.266643 2.218644 19 C 4.455973 4.380379 2.452261 4.841724 5.842335 20 C 4.741378 4.805370 2.441106 4.652810 6.155532 21 C 4.798639 2.532084 3.406116 5.983010 5.410083 22 C 3.907408 4.485218 6.150300 4.791930 2.435333 23 C 5.077822 5.074119 2.795738 5.164309 6.528290 24 C 4.932439 5.641510 7.049991 5.295447 3.580022 25 C 5.598202 3.472840 4.017871 6.504815 6.180399 26 C 6.160021 6.687695 8.310164 6.611715 4.721861 27 C 5.227074 6.045963 7.132034 5.283662 4.131784 28 C 7.355680 7.865611 9.434816 7.672051 5.972257 29 C 6.590778 7.325846 8.410809 6.556583 5.516016 30 C 7.549346 8.154536 9.488185 7.656226 6.312984 31 C 8.920781 9.492499 10.793674 8.952397 7.719250 32 H 1.095860 2.801121 2.645588 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186546 2.642768 34 H 2.733441 1.090663 2.894028 4.204475 3.055711 35 H 2.162059 4.182805 3.502142 1.090987 2.748555 36 H 2.167795 4.228196 2.671634 1.092982 3.441527 37 H 2.163280 4.700647 3.999801 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769157 3.741904 39 H 3.744028 3.893872 2.131677 3.594076 4.909494 40 H 5.173009 5.056530 3.427959 5.629082 6.493679 41 H 5.621570 5.718152 3.426278 5.354441 7.007222 42 H 4.941385 2.866116 3.708876 6.203373 5.552298 43 H 4.942714 5.336989 7.144183 5.843053 3.495843 44 H 6.458163 4.456028 4.813057 7.234661 7.034376 45 H 6.337544 6.752528 8.532564 6.954208 4.842839 46 H 4.582208 5.547831 6.332987 4.472200 3.733397 47 H 8.292695 8.715650 10.397207 8.667902 6.866067 48 H 7.060906 7.837640 8.700734 6.854977 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656583 6.785492 0.000000 19 C 1.385041 2.785725 8.014987 0.000000 20 C 2.757828 1.391144 8.125643 2.427383 0.000000 21 C 3.402180 4.127079 6.925049 4.114160 4.741238 22 C 6.649486 7.239784 1.376703 8.010841 8.519403 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941666 7.779526 1.463878 9.287672 9.147624 25 C 4.567278 4.128200 7.414641 5.156696 4.759678 26 C 9.123961 9.107422 2.503356 10.490199 10.477673 27 C 8.196579 7.623546 2.482292 9.483073 8.981785 28 C 10.336071 10.121237 3.772442 11.691521 11.500131 29 C 9.523925 8.803133 3.759314 10.793060 10.149162 30 C 10.524845 9.993379 4.270598 11.838411 11.359646 31 C 11.873966 11.218390 5.693939 13.172097 12.572912 32 H 2.772145 3.861170 4.307451 4.003852 4.835295 33 H 4.134294 4.466960 3.699692 5.457696 5.719004 34 H 2.952221 4.199314 4.727014 4.237123 5.201555 35 H 4.537915 3.777416 4.084500 5.554206 4.932909 36 H 3.347704 2.967051 5.334133 4.131284 3.813442 37 H 4.555255 4.597711 4.284873 5.519656 5.551032 38 H 3.973700 2.853282 4.934937 5.020691 4.165386 39 H 3.352964 1.084760 6.559275 3.870448 2.148366 40 H 2.153575 3.868422 8.680668 1.082753 3.412947 41 H 3.841406 2.165386 8.883589 3.402247 1.083672 42 H 3.308110 4.620541 7.162076 3.951150 5.121073 43 H 7.562650 8.271637 2.221467 8.915860 9.539949 44 H 5.448614 4.657845 8.147896 5.913474 5.173054 45 H 9.206940 9.459357 2.733614 10.582675 10.810436 46 H 7.470130 6.706960 2.674757 8.704416 8.043682 47 H 11.248084 11.131767 4.647516 12.615421 12.512338 48 H 9.895688 8.926835 4.628933 11.105553 10.232322 21 22 23 24 25 21 C 0.000000 22 C 6.830815 0.000000 23 C 4.712828 8.830784 0.000000 24 C 8.028587 2.531804 9.800418 0.000000 25 C 2.088026 7.664169 5.218727 8.242007 0.000000 26 C 8.987571 3.009861 11.079728 1.404599 9.261159 27 C 8.382599 3.777857 9.803298 1.404067 8.287903 28 C 10.113131 4.392558 12.197018 2.426399 10.192315 29 C 9.577633 4.954253 11.044886 2.426748 9.312869 30 C 10.390036 5.209883 12.190089 2.806823 10.223483 31 C 11.663826 6.608801 13.463974 4.230176 11.362837 32 H 4.769411 4.220690 4.865257 5.680620 5.927814 33 H 3.261387 3.777100 6.106423 4.772557 3.893306 34 H 2.650042 4.435329 5.188732 6.037730 4.135321 35 H 6.311303 4.899385 5.688734 4.866804 6.504461 36 H 5.949548 5.809694 4.298544 6.363706 6.447208 37 H 6.865287 4.714206 5.933409 5.295505 7.529832 38 H 3.739933 5.586809 5.063411 5.680977 3.226328 39 H 4.611070 7.203525 3.373340 7.386071 4.187530 40 H 4.581873 8.530309 2.162904 10.014674 5.867551 41 H 5.565230 9.384221 2.144960 9.807357 5.254037 42 H 1.081383 6.873672 4.810211 8.374313 3.149098 43 H 7.545316 1.080707 9.798959 2.938018 8.440663 44 H 3.132591 8.506060 5.763974 8.849601 1.081014 45 H 8.994416 2.702581 11.292857 2.164344 9.474683 46 H 7.864767 4.051359 8.926016 2.148192 7.686660 47 H 10.907959 5.048918 13.172280 3.409713 11.036769 48 H 10.014715 5.899606 11.226370 3.410428 9.560348 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801574 6.138970 8.069403 7.517317 8.391092 33 H 5.747325 5.237169 6.895196 6.474836 7.219718 34 H 6.980743 6.633865 8.245603 7.953590 8.685531 35 H 6.244845 4.596408 7.173154 5.787542 6.985187 36 H 7.692365 6.284770 8.739672 7.524259 8.673985 37 H 6.527726 5.374591 7.590564 6.620296 7.638483 38 H 6.927989 5.496018 7.831785 6.592584 7.692366 39 H 8.742089 7.057042 9.650013 8.146823 9.392441 40 H 11.161129 10.312300 12.409134 11.648436 12.641550 41 H 11.164477 9.507721 12.112958 10.597562 11.862527 42 H 9.276603 8.867997 10.477292 10.116440 10.869431 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867917 8.764569 10.700658 9.687755 10.624675 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546103 3.311392 0.000000 34 H 10.061597 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287668 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513019 1.773172 37 H 8.929326 2.486957 4.912023 4.842226 1.770630 38 H 8.879525 4.030813 2.561974 3.493696 3.465355 39 H 10.550909 4.311970 4.500811 4.652670 3.455722 40 H 14.000648 4.536971 6.138537 4.707767 6.437370 41 H 13.013005 5.810920 6.567351 6.204280 5.485092 42 H 12.187179 4.674191 3.655985 2.544575 6.692951 43 H 6.607744 5.156987 4.584957 5.190203 5.964520 44 H 11.681454 6.870160 4.781392 5.187326 7.118440 45 H 4.579974 6.829733 5.822031 6.887421 6.744414 46 H 4.593712 5.575039 4.867186 6.222735 3.671468 47 H 2.674480 8.946549 7.720774 9.032063 8.214299 48 H 2.673213 8.048996 7.046299 8.555531 5.969211 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805304 0.000000 39 H 3.119405 4.649209 2.380427 0.000000 40 H 4.944729 6.183246 5.997474 4.953119 0.000000 41 H 4.480632 6.246563 4.717190 2.499204 4.300363 42 H 6.157280 6.977072 4.550375 5.269084 4.181326 43 H 6.856002 5.696091 6.559568 8.254976 9.369704 44 H 7.140080 8.291956 3.748233 4.555858 6.653071 45 H 8.034752 6.818900 7.355803 9.205035 11.167773 46 H 5.409740 4.671957 4.715036 6.089793 9.581724 47 H 9.745103 8.545832 8.813013 10.686380 13.296542 48 H 7.740613 6.970147 6.780662 8.170949 12.014751 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423568 7.522702 0.000000 44 H 5.465060 4.165554 9.284428 0.000000 45 H 11.571654 9.171334 2.215340 10.154833 0.000000 46 H 8.520454 8.398804 4.799555 8.140126 4.297844 47 H 13.147923 11.231789 4.669473 11.549556 2.454400 48 H 10.575686 10.629438 6.335626 9.837669 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8925376778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1626 1463. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 -0.000004227 -0.000002093 2 9 -0.000000218 -0.000002992 -0.000002122 3 9 0.000000242 0.000001959 -0.000002436 4 8 0.000000160 0.000001857 0.000000677 5 7 -0.000000393 -0.000001505 0.000002977 6 7 0.000000100 -0.000000268 -0.000001223 7 7 -0.000000097 0.000000265 0.000004289 8 7 -0.000000406 -0.000001749 0.000005078 9 7 0.000000277 0.000003325 0.000002372 10 6 0.000000024 0.000000017 -0.000000280 11 6 0.000000038 -0.000000448 -0.000002337 12 6 -0.000000221 -0.000001924 0.000001316 13 6 0.000000031 0.000000551 -0.000000816 14 6 0.000000296 0.000001453 -0.000003788 15 6 -0.000000151 -0.000001334 -0.000001754 16 6 0.000000001 -0.000001002 -0.000001619 17 6 0.000000280 0.000002620 -0.000000609 18 6 0.000000013 -0.000001542 -0.000000886 19 6 0.000000114 -0.000000566 -0.000002172 20 6 0.000000341 0.000003132 -0.000001140 21 6 -0.000000364 -0.000002589 0.000003660 22 6 -0.000000313 -0.000003586 -0.000001250 23 6 0.000000180 0.000001505 -0.000001933 24 6 -0.000000023 -0.000000508 -0.000000148 25 6 -0.000000106 0.000000009 0.000005517 26 6 -0.000000251 -0.000001744 0.000000213 27 6 0.000000181 0.000001730 0.000000184 28 6 -0.000000118 -0.000000758 0.000000908 29 6 0.000000226 0.000002717 0.000000775 30 6 0.000000115 0.000001485 0.000001119 31 6 0.000000010 0.000002455 0.000001908 32 1 -0.000000040 -0.000001730 -0.000003198 33 1 -0.000000259 -0.000001969 0.000001960 34 1 -0.000000329 -0.000003388 0.000000509 35 1 0.000000371 0.000002741 -0.000002995 36 1 0.000000358 0.000002094 -0.000004195 37 1 0.000000309 0.000001062 -0.000005289 38 1 0.000000075 0.000001925 0.000002166 39 1 0.000000343 0.000003841 0.000000055 40 1 -0.000000056 -0.000001814 -0.000002885 41 1 0.000000463 0.000004721 -0.000000870 42 1 -0.000000461 -0.000004023 0.000002595 43 1 -0.000000414 -0.000004959 -0.000001059 44 1 -0.000000158 0.000001213 0.000006766 45 1 -0.000000306 -0.000003446 0.000000031 46 1 0.000000260 0.000002669 -0.000000201 47 1 -0.000000195 -0.000001715 0.000001225 48 1 0.000000365 0.000004437 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006766 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000026 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= -1.64D-11 DEPred=-1.19D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00314 0.00488 0.00542 Eigenvalues --- 0.00726 0.00996 0.01329 0.01397 0.01545 Eigenvalues --- 0.01633 0.01804 0.01910 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02278 0.02346 Eigenvalues --- 0.02415 0.02466 0.02802 0.02877 0.03900 Eigenvalues --- 0.04593 0.04956 0.05156 0.05436 0.05628 Eigenvalues --- 0.05667 0.05757 0.05992 0.06608 0.06893 Eigenvalues --- 0.07811 0.07880 0.08379 0.09251 0.12715 Eigenvalues --- 0.14480 0.15275 0.15681 0.15985 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16021 0.16059 0.16114 0.16392 0.17387 Eigenvalues --- 0.17831 0.19048 0.19524 0.21003 0.21987 Eigenvalues --- 0.22460 0.22824 0.23171 0.23540 0.23843 Eigenvalues --- 0.24074 0.24531 0.24572 0.24887 0.24977 Eigenvalues --- 0.25080 0.25484 0.25973 0.26271 0.27167 Eigenvalues --- 0.27413 0.28421 0.29355 0.30232 0.31318 Eigenvalues --- 0.32207 0.33076 0.33504 0.34025 0.34344 Eigenvalues --- 0.34491 0.34562 0.34633 0.34864 0.35231 Eigenvalues --- 0.35347 0.35378 0.35402 0.35533 0.35610 Eigenvalues --- 0.35635 0.35694 0.35920 0.36001 0.36373 Eigenvalues --- 0.36772 0.41288 0.41670 0.42254 0.42353 Eigenvalues --- 0.42642 0.43367 0.45121 0.45348 0.45943 Eigenvalues --- 0.46341 0.46699 0.47019 0.47323 0.47448 Eigenvalues --- 0.48009 0.48404 0.48834 0.49974 0.50990 Eigenvalues --- 0.52296 0.53058 0.54713 0.55132 0.59069 Eigenvalues --- 0.62667 0.64643 1.22130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.97987307D-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= 1.42329098D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 -0.00000 0.00000 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-0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.243555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455937 2.590362 2 9 0 -3.561575 -1.046952 1.719174 3 9 0 -6.947933 -0.992628 -1.521496 4 8 0 -0.807801 0.398216 -1.194845 5 7 0 -2.256836 1.996804 0.866953 6 7 0 1.600806 -1.023288 0.196113 7 7 0 -2.030687 2.790711 -0.215269 8 7 0 -3.938346 3.410137 0.846306 9 7 0 8.794328 0.587303 -1.735617 10 6 0 -1.523859 -0.145792 -0.105925 11 6 0 -0.842226 -1.500987 0.250488 12 6 0 -1.428111 0.829448 1.089837 13 6 0 -2.985930 -0.386777 -0.484957 14 6 0 -0.760059 -2.410774 -0.970474 15 6 0 0.517372 -1.309113 0.857996 16 6 0 -3.939321 -0.824077 0.434980 17 6 0 -3.439383 -0.163218 -1.786865 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034889 0.121644 20 6 0 -4.766075 -0.362094 -2.155129 21 6 0 -3.400026 2.371756 1.469688 22 6 0 2.418202 -1.093292 2.365017 23 6 0 -5.660567 -0.795970 -1.188543 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618070 -0.172455 26 6 0 5.138325 -0.426435 1.262523 27 6 0 4.131985 -0.414893 -0.932698 28 6 0 6.369664 -0.127667 0.707284 29 6 0 5.358970 -0.116129 -1.500426 30 6 0 6.491020 0.029981 -0.683472 31 6 0 7.755530 0.336212 -1.260682 32 1 0 -1.480881 -1.969966 1.007514 33 1 0 -0.388192 1.150041 1.199659 34 1 0 -1.755130 0.369007 2.022896 35 1 0 -0.120133 -1.965621 -1.733748 36 1 0 -1.752179 -2.572917 -1.399447 37 1 0 -0.343158 -3.381809 -0.694614 38 1 0 -1.067721 1.334347 -1.263668 39 1 0 -2.718095 0.171423 -2.524742 40 1 0 -5.976002 -1.370111 0.872772 41 1 0 -5.106196 -0.186372 -3.168926 42 1 0 -3.783646 1.870494 2.347732 43 1 0 3.092394 -1.056864 3.208857 44 1 0 -3.189179 4.403582 -0.905254 45 1 0 5.064196 -0.543758 2.339115 46 1 0 3.253759 -0.528302 -1.558775 47 1 0 7.242956 -0.014360 1.340704 48 1 0 5.451038 0.005820 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429378 0.000000 3 F 8.750133 4.687463 0.000000 4 O 4.497765 4.261841 6.304155 0.000000 5 N 4.899471 3.419514 6.053741 2.984324 0.000000 6 N 2.573565 5.382421 8.719636 3.123592 4.944935 7 N 5.805565 4.562164 6.340283 2.859904 1.361115 8 N 6.986665 4.557356 5.835104 4.799820 2.196682 9 N 9.349198 12.933473 15.822794 9.619204 11.440642 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503008 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116152 6.372169 2.818341 5.004320 15 C 1.755700 4.177100 7.841742 2.980807 4.315715 16 C 5.210294 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291495 9.970670 4.342699 5.732600 19 C 6.532944 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143446 4.581884 21 C 5.764499 3.431604 5.731833 4.208827 1.345646 22 C 1.710367 6.014731 10.140986 5.030339 5.800764 23 C 7.480964 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679320 11.131291 5.174388 6.776418 25 C 6.931896 5.058046 6.174833 4.064902 2.089891 26 C 4.687793 8.733947 12.415674 6.486534 7.792109 27 C 4.985243 8.162279 11.110583 5.013119 7.062015 28 C 6.062704 10.024895 13.530484 7.443833 8.885683 29 C 6.297772 9.529343 12.338094 6.195724 8.250422 30 C 6.763713 10.391687 13.503831 7.325974 9.099296 31 C 8.182423 11.784293 14.765692 8.563809 10.369757 32 H 2.792861 2.384890 6.102437 3.303287 4.044394 33 H 3.169870 3.894487 7.417945 2.544594 2.078348 34 H 3.160426 2.315260 6.432881 3.354421 2.058552 35 H 4.442503 4.960861 6.900044 2.520125 5.199034 36 H 4.846362 3.915134 5.432132 3.124315 5.125777 37 H 3.965021 4.651466 7.072127 3.841187 5.918626 38 H 5.097749 4.559302 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879223 40 H 6.953985 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401243 42 H 5.637973 2.992640 5.760305 4.855214 2.130683 43 H 2.443894 6.818692 11.099033 6.059816 6.589664 44 H 7.884476 6.060909 6.605079 4.668809 3.130904 45 H 4.405024 8.662648 12.625254 6.917842 7.887916 46 H 4.927960 7.580417 10.212321 4.181764 6.528933 47 H 6.755946 10.860358 14.509670 8.450676 9.721896 48 H 7.127423 10.038500 12.483600 6.421105 8.672899 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151118 13.294951 0.000000 10 C 3.259564 2.981926 4.402399 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608398 10.608492 1.545997 13 C 4.680508 3.328912 4.134720 11.886441 1.529507 14 C 2.976530 5.407428 6.876423 10.042919 2.541845 15 C 1.301390 4.945004 6.490368 8.878695 2.539505 16 C 5.548851 4.139131 4.254146 12.994203 2.566535 17 C 5.484107 3.630432 4.466700 12.256819 2.548548 18 C 1.377976 6.117401 7.906083 6.863422 4.428364 19 C 6.873100 5.025342 4.696989 14.280727 3.858750 20 C 6.819288 4.602780 4.891163 13.600069 3.841613 21 C 6.177106 2.211265 1.325379 12.734227 3.512920 22 C 2.318875 6.444840 7.936816 7.764959 4.747963 23 C 7.395707 5.194957 4.979758 14.531233 4.325176 24 C 2.452690 6.938219 8.890380 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343231 4.069023 26 C 3.742660 7.995538 9.862985 4.835584 6.807063 27 C 2.837468 6.983490 9.106369 4.835961 5.722285 28 C 4.879081 8.940578 10.899103 3.515387 7.935322 29 C 4.221964 8.044152 10.216741 3.514515 7.022738 30 C 5.079098 8.969968 11.069659 2.592845 8.037583 31 C 6.469244 10.143348 12.273351 1.169492 9.363379 32 H 3.324360 4.945860 5.916978 10.938205 2.137569 33 H 3.112326 2.718751 4.223326 9.656666 2.161821 34 H 4.066685 3.309073 3.924190 11.201123 2.202358 35 H 2.752089 5.345904 7.080551 9.272812 2.816386 36 H 4.023640 5.499850 6.754233 11.014936 2.759758 37 H 3.183554 6.416972 7.837751 10.016546 3.494627 38 H 3.848433 2.036527 4.123274 9.901557 1.933712 39 H 5.242451 3.559055 4.831381 11.546929 2.716156 40 H 7.614865 5.836248 5.196490 15.126064 4.719998 41 H 7.550351 5.200565 5.515509 13.995626 4.713466 42 H 6.480413 3.238616 2.156087 13.286299 3.897753 43 H 3.361932 7.264602 8.658352 7.724193 5.755660 44 H 7.321740 2.102269 2.148522 12.603886 4.910094 45 H 4.100911 8.245055 9.945226 5.638849 7.038399 46 H 2.461076 6.383277 8.545296 5.654534 5.008265 47 H 5.844816 9.812743 11.704406 3.497500 8.886341 48 H 4.853849 8.324540 10.557086 3.495641 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821074 4.502923 17 C 3.561694 3.647741 1.396625 3.591209 4.895332 18 C 3.667859 4.465206 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841727 5.842334 20 C 4.741378 4.805370 2.441106 4.652812 6.155533 21 C 4.798638 2.532084 3.406115 5.983010 5.410080 22 C 3.907407 4.485213 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164312 6.528290 24 C 4.932439 5.641506 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017869 6.504815 6.180399 26 C 6.160021 6.687686 8.310161 6.611718 4.721861 27 C 5.227074 6.045966 7.132040 5.283660 4.131785 28 C 7.355680 7.865603 9.434814 7.672053 5.972257 29 C 6.590779 7.325848 8.410814 6.556582 5.516017 30 C 7.549347 8.154533 9.488187 7.656226 6.312984 31 C 8.920782 9.492497 10.793676 8.952397 7.719250 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055707 35 H 2.162059 4.182804 3.502145 1.090987 2.748555 36 H 2.167795 4.228196 2.671636 1.092982 3.441527 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769157 3.741906 39 H 3.744028 3.893872 2.131677 3.594077 4.909496 40 H 5.173009 5.056529 3.427959 5.629085 6.493677 41 H 5.621570 5.718152 3.426278 5.354443 7.007223 42 H 4.941383 2.866116 3.708875 6.203372 5.552294 43 H 4.942714 5.336983 7.144180 5.843054 3.495843 44 H 6.458162 4.456027 4.813055 7.234661 7.034377 45 H 6.337544 6.752514 8.532559 6.954213 4.842839 46 H 4.582209 5.547841 6.332996 4.472195 3.733398 47 H 8.292695 8.715639 10.397204 8.667906 6.866067 48 H 7.060907 7.837646 8.700742 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785494 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402177 4.127078 6.925045 4.114158 4.741237 22 C 6.649482 7.239783 1.376703 8.010837 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779529 1.463878 9.287671 9.147627 25 C 4.567275 4.128198 7.414641 5.156692 4.759675 26 C 9.123957 9.107421 2.503355 10.490196 10.477673 27 C 8.196582 7.623553 2.482292 9.483076 8.981793 28 C 10.336068 10.121238 3.772442 11.691518 11.500132 29 C 9.523928 8.803141 3.759314 10.793064 10.149171 30 C 10.524845 9.993383 4.270598 11.838412 11.359651 31 C 11.873966 11.218395 5.693939 13.172099 12.572918 32 H 2.772143 3.861168 4.307452 4.003850 4.835293 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952222 4.199315 4.727008 4.237123 5.201556 35 H 4.537917 3.777420 4.084501 5.554210 4.932913 36 H 3.347708 2.967053 5.334133 4.131289 3.813445 37 H 4.555257 4.597712 4.284874 5.519658 5.551034 38 H 3.973699 2.853282 4.934939 5.020690 4.165385 39 H 3.352964 1.084760 6.559279 3.870448 2.148366 40 H 2.153575 3.868422 8.680665 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308107 4.620540 7.162070 3.951147 5.121072 43 H 7.562645 8.271636 2.221467 8.915855 9.539947 44 H 5.448611 4.657842 8.147896 5.913470 5.173051 45 H 9.206933 9.459354 2.733614 10.582669 10.810433 46 H 7.470136 6.706971 2.674757 8.704422 8.043693 47 H 11.248079 11.131766 4.647516 12.615416 12.512338 48 H 9.895694 8.926846 4.628933 11.105560 10.232334 21 22 23 24 25 21 C 0.000000 22 C 6.830808 0.000000 23 C 4.712826 8.830781 0.000000 24 C 8.028584 2.531804 9.800420 0.000000 25 C 2.088026 7.664165 5.218724 8.242007 0.000000 26 C 8.987559 3.009861 11.079727 1.404598 9.261150 27 C 8.382605 3.777857 9.803304 1.404067 8.287915 28 C 10.113121 4.392558 12.197018 2.426399 10.192308 29 C 9.577639 4.954253 11.044893 2.426748 9.312880 30 C 10.390034 5.209883 12.190093 2.806823 10.223485 31 C 11.663824 6.608801 13.463978 4.230176 11.362840 32 H 4.769410 4.220690 4.865255 5.680620 5.927812 33 H 3.261387 3.777096 6.106423 4.772553 3.893306 34 H 2.650042 4.435320 5.188732 6.037723 4.135320 35 H 6.311303 4.899386 5.688738 4.866805 6.504461 36 H 5.949548 5.809695 4.298548 6.363707 6.447208 37 H 6.865287 4.714208 5.933411 5.295506 7.529832 38 H 3.739933 5.586810 5.063411 5.680980 3.226328 39 H 4.611070 7.203527 3.373340 7.386075 4.187529 40 H 4.581870 8.530304 2.162904 10.014672 5.867547 41 H 5.565230 9.384221 2.144960 9.807362 5.254035 42 H 1.081383 6.873663 4.810209 8.374307 3.149098 43 H 7.545308 1.080707 9.798955 2.938018 8.440658 44 H 3.132591 8.506057 5.763970 8.849602 1.081014 45 H 8.994397 2.702581 11.292853 2.164344 9.474666 46 H 7.864781 4.051359 8.926025 2.148192 7.686680 47 H 10.907945 5.048917 13.172278 3.409713 11.036757 48 H 10.014726 5.899606 11.226380 3.410428 9.560366 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747314 5.237172 6.895186 6.474838 7.219715 34 H 6.980732 6.633865 8.245593 7.953589 8.685526 35 H 6.244847 4.596407 7.173157 5.787541 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527731 5.374587 7.590569 6.620292 7.638483 38 H 6.927987 5.496028 7.831783 6.592594 7.692370 39 H 8.742090 7.057051 9.650016 8.146833 9.392448 40 H 11.161124 10.312302 12.409131 11.648439 12.641550 41 H 11.164479 9.507731 12.112961 10.597572 11.862534 42 H 9.276590 8.868000 10.477281 10.116443 10.869427 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867909 8.764582 10.700653 9.687769 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546099 3.311394 0.000000 34 H 10.061592 2.564567 1.776585 0.000000 35 H 8.218778 3.060420 4.287666 4.715514 0.000000 36 H 9.943784 2.496119 4.740910 4.513020 1.773172 37 H 8.929326 2.486957 4.912022 4.842225 1.770630 38 H 8.879530 4.030813 2.561973 3.493696 3.465355 39 H 10.550916 4.311969 4.500811 4.652671 3.455724 40 H 14.000648 4.536969 6.138537 4.707767 6.437373 41 H 13.013013 5.810918 6.567351 6.204281 5.485097 42 H 12.187176 4.674189 3.655985 2.544574 6.692950 43 H 6.607743 5.156987 4.584953 5.190194 5.964522 44 H 11.681459 6.870158 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822015 6.887405 6.744418 46 H 4.593712 5.575038 4.867196 6.222740 3.671464 47 H 2.674480 8.946550 7.720761 9.032049 8.214302 48 H 2.673212 8.048995 7.046304 8.555534 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119405 4.649210 2.380427 0.000000 40 H 4.944734 6.183248 5.997474 4.953119 0.000000 41 H 4.480634 6.246565 4.717190 2.499203 4.300363 42 H 6.157281 6.977071 4.550375 5.269084 4.181323 43 H 6.856003 5.696093 6.559568 8.254976 9.369698 44 H 7.140079 8.291955 3.748233 4.555857 6.653066 45 H 8.034756 6.818909 7.355796 9.205034 11.167766 46 H 5.409737 4.671947 4.715054 6.089807 9.581730 47 H 9.745107 8.545839 8.813009 10.686381 13.296536 48 H 7.740611 6.970140 6.780676 8.170963 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522692 0.000000 44 H 5.465057 4.165554 9.284425 0.000000 45 H 11.571652 9.171314 2.215340 10.154817 0.000000 46 H 8.520467 8.398814 4.799555 8.140149 4.297844 47 H 13.147925 11.231773 4.669472 11.549545 2.454400 48 H 10.575700 10.629446 6.335626 9.837691 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8927251482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2431 683. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2908 1149. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000366 -0.000004044 -0.000002082 2 9 -0.000000241 -0.000002992 -0.000002168 3 9 0.000000269 0.000001962 -0.000002431 4 8 0.000000147 0.000001800 0.000000678 5 7 -0.000000283 -0.000001548 0.000003219 6 7 0.000000038 -0.000000211 -0.000001197 7 7 -0.000000213 0.000000285 0.000004207 8 7 -0.000000290 -0.000001676 0.000005208 9 7 0.000000241 0.000003317 0.000002382 10 6 0.000000061 0.000000040 -0.000000276 11 6 0.000000128 -0.000000546 -0.000002327 12 6 -0.000000153 -0.000001930 0.000001331 13 6 0.000000039 0.000000532 -0.000000851 14 6 0.000000280 0.000001490 -0.000003793 15 6 -0.000000121 -0.000001446 -0.000001804 16 6 0.000000000 -0.000001016 -0.000001514 17 6 0.000000283 0.000002626 -0.000000614 18 6 0.000000043 -0.000001416 -0.000000914 19 6 0.000000107 -0.000000553 -0.000002226 20 6 0.000000333 0.000003128 -0.000001135 21 6 -0.000000537 -0.000002602 0.000003413 22 6 -0.000000263 -0.000003744 -0.000001267 23 6 0.000000173 0.000001498 -0.000001915 24 6 -0.000000021 -0.000000504 -0.000000144 25 6 -0.000000138 0.000000019 0.000005451 26 6 -0.000000354 -0.000001743 0.000000182 27 6 0.000000146 0.000001697 0.000000241 28 6 -0.000000149 -0.000000774 0.000001100 29 6 0.000000083 0.000002678 0.000000716 30 6 0.000000055 0.000001478 0.000001094 31 6 0.000000263 0.000002514 0.000001819 32 1 -0.000000030 -0.000001735 -0.000003197 33 1 -0.000000252 -0.000001978 0.000001965 34 1 -0.000000339 -0.000003385 0.000000524 35 1 0.000000365 0.000002737 -0.000002986 36 1 0.000000350 0.000002100 -0.000004204 37 1 0.000000302 0.000001066 -0.000005290 38 1 0.000000081 0.000001941 0.000002169 39 1 0.000000359 0.000003844 0.000000053 40 1 -0.000000056 -0.000001813 -0.000002890 41 1 0.000000459 0.000004719 -0.000000865 42 1 -0.000000450 -0.000004013 0.000002590 43 1 -0.000000395 -0.000004990 -0.000001050 44 1 -0.000000169 0.000001222 0.000006778 45 1 -0.000000291 -0.000003460 0.000000029 46 1 0.000000269 0.000002688 -0.000000200 47 1 -0.000000148 -0.000001713 0.000001221 48 1 0.000000385 0.000004453 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000032 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= -5.91D-11 DEPred=-1.24D-12 R= 4.75D+01 Trust test= 4.75D+01 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00313 0.00488 0.00542 Eigenvalues --- 0.00728 0.00996 0.01329 0.01396 0.01545 Eigenvalues --- 0.01633 0.01804 0.01912 0.02031 0.02043 Eigenvalues --- 0.02111 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02278 0.02345 Eigenvalues --- 0.02414 0.02467 0.02811 0.02882 0.03898 Eigenvalues --- 0.04597 0.04956 0.05157 0.05439 0.05628 Eigenvalues --- 0.05667 0.05767 0.05997 0.06615 0.06889 Eigenvalues --- 0.07811 0.07882 0.08380 0.09250 0.12711 Eigenvalues --- 0.14477 0.15271 0.15675 0.15985 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16021 0.16059 0.16114 0.16392 0.17405 Eigenvalues --- 0.17841 0.19045 0.19509 0.21006 0.21986 Eigenvalues --- 0.22459 0.22823 0.23173 0.23538 0.23844 Eigenvalues --- 0.24077 0.24529 0.24582 0.24887 0.24977 Eigenvalues --- 0.25079 0.25498 0.25969 0.26286 0.27159 Eigenvalues --- 0.27406 0.28423 0.29352 0.30228 0.31330 Eigenvalues --- 0.32211 0.33076 0.33495 0.34019 0.34347 Eigenvalues --- 0.34490 0.34561 0.34633 0.34864 0.35233 Eigenvalues --- 0.35347 0.35379 0.35406 0.35533 0.35615 Eigenvalues --- 0.35635 0.35695 0.35922 0.36001 0.36351 Eigenvalues --- 0.36774 0.41272 0.41647 0.42299 0.42376 Eigenvalues --- 0.42621 0.43365 0.45127 0.45366 0.45934 Eigenvalues --- 0.46335 0.46699 0.47014 0.47317 0.47447 Eigenvalues --- 0.48014 0.48398 0.48814 0.49993 0.51055 Eigenvalues --- 0.52327 0.53079 0.54684 0.55138 0.59120 Eigenvalues --- 0.62643 0.64616 1.22102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.46543346D-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= 1.42691858D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 -0.00000 0.00000 -0.00000 -0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11314 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 -0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05735 0.00000 0.00000 -0.00000 -0.00000 2.05735 A44 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08206 0.00000 0.00000 0.00000 0.00000 2.08206 A47 2.19992 0.00000 0.00000 0.00000 0.00000 2.19992 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10408 -0.00000 0.00000 0.00000 0.00000 2.10408 A59 2.25107 -0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08396 -0.00000 0.00000 -0.00000 -0.00000 2.08396 A62 2.13113 -0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A64 2.09216 -0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 -0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A74 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A75 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A84 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 A85 3.14217 0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12958 -0.00000 0.00000 -0.00000 -0.00000 -3.12958 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13634 D5 -2.87978 -0.00000 0.00000 -0.00000 -0.00000 -2.87978 D6 -0.80471 0.00000 0.00000 0.00000 0.00000 -0.80471 D7 1.31819 0.00000 0.00000 0.00000 0.00000 1.31819 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01587 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04828 0.00000 0.00000 0.00000 0.00000 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-0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.208287D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455936 2.590363 2 9 0 -3.561576 -1.046952 1.719174 3 9 0 -6.947932 -0.992629 -1.521497 4 8 0 -0.807801 0.398216 -1.194845 5 7 0 -2.256836 1.996804 0.866952 6 7 0 1.600806 -1.023287 0.196114 7 7 0 -2.030687 2.790711 -0.215270 8 7 0 -3.938346 3.410138 0.846305 9 7 0 8.794328 0.587303 -1.735617 10 6 0 -1.523859 -0.145792 -0.105924 11 6 0 -0.842225 -1.500987 0.250489 12 6 0 -1.428112 0.829449 1.089837 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410774 -0.970473 15 6 0 0.517372 -1.309113 0.857997 16 6 0 -3.939321 -0.824078 0.434980 17 6 0 -3.439383 -0.163218 -1.786864 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034889 0.121644 20 6 0 -4.766074 -0.362095 -2.155129 21 6 0 -3.400027 2.371757 1.469687 22 6 0 2.418202 -1.093294 2.365017 23 6 0 -5.660567 -0.795971 -1.188543 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618070 -0.172457 26 6 0 5.138325 -0.426437 1.262523 27 6 0 4.131985 -0.414890 -0.932697 28 6 0 6.369664 -0.127669 0.707284 29 6 0 5.358969 -0.116126 -1.500426 30 6 0 6.491020 0.029982 -0.683472 31 6 0 7.755530 0.336213 -1.260682 32 1 0 -1.480881 -1.969966 1.007515 33 1 0 -0.388193 1.150041 1.199659 34 1 0 -1.755131 0.369008 2.022896 35 1 0 -0.120133 -1.965621 -1.733747 36 1 0 -1.752180 -2.572917 -1.399446 37 1 0 -0.343158 -3.381810 -0.694613 38 1 0 -1.067721 1.334346 -1.263668 39 1 0 -2.718094 0.171422 -2.524742 40 1 0 -5.976002 -1.370112 0.872771 41 1 0 -5.106196 -0.186373 -3.168926 42 1 0 -3.783646 1.870496 2.347731 43 1 0 3.092396 -1.056867 3.208857 44 1 0 -3.189179 4.403582 -0.905256 45 1 0 5.064197 -0.543763 2.339114 46 1 0 3.253758 -0.528298 -1.558774 47 1 0 7.242957 -0.014365 1.340704 48 1 0 5.451036 0.005825 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429378 0.000000 3 F 8.750133 4.687463 0.000000 4 O 4.497765 4.261841 6.304154 0.000000 5 N 4.899472 3.419515 6.053741 2.984325 0.000000 6 N 2.573565 5.382421 8.719636 3.123591 4.944934 7 N 5.805565 4.562165 6.340283 2.859904 1.361115 8 N 6.986666 4.557357 5.835105 4.799821 2.196682 9 N 9.349198 12.933473 15.822794 9.619203 11.440642 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823048 12 C 3.503009 2.910088 6.372398 2.406350 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116152 6.372169 2.818340 5.004320 15 C 1.755700 4.177100 7.841742 2.980807 4.315715 16 C 5.210295 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291496 9.970670 4.342699 5.732600 19 C 6.532944 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143446 4.581883 21 C 5.764500 3.431605 5.731833 4.208827 1.345646 22 C 1.710367 6.014732 10.140986 5.030339 5.800767 23 C 7.480964 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679320 11.131291 5.174387 6.776418 25 C 6.931896 5.058047 6.174834 4.064902 2.089891 26 C 4.687793 8.733948 12.415674 6.486534 7.792111 27 C 4.985242 8.162279 11.110582 5.013117 7.062014 28 C 6.062704 10.024895 13.530484 7.443834 8.885685 29 C 6.297772 9.529343 12.338093 6.195723 8.250421 30 C 6.763713 10.391687 13.503831 7.325973 9.099296 31 C 8.182423 11.784293 14.765692 8.563809 10.369758 32 H 2.792861 2.384890 6.102437 3.303287 4.044395 33 H 3.169870 3.894487 7.417945 2.544594 2.078348 34 H 3.160427 2.315260 6.432881 3.354421 2.058552 35 H 4.442503 4.960861 6.900044 2.520125 5.199034 36 H 4.846362 3.915133 5.432131 3.124314 5.125777 37 H 3.965021 4.651466 7.072126 3.841187 5.918626 38 H 5.097749 4.559302 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953986 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401243 42 H 5.637975 2.992641 5.760305 4.855214 2.130683 43 H 2.443894 6.818694 11.099034 6.059817 6.589667 44 H 7.884477 6.060910 6.605080 4.668809 3.130904 45 H 4.405024 8.662649 12.625255 6.917843 7.887919 46 H 4.927960 7.580416 10.212320 4.181762 6.528930 47 H 6.755946 10.860359 14.509670 8.450677 9.721899 48 H 7.127423 10.038499 12.483598 6.421103 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151118 13.294950 0.000000 10 C 3.259564 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661381 2.431656 3.608399 10.608492 1.545997 13 C 4.680508 3.328912 4.134722 11.886441 1.529507 14 C 2.976530 5.407427 6.876424 10.042919 2.541845 15 C 1.301390 4.945004 6.490369 8.878695 2.539504 16 C 5.548851 4.139131 4.254148 12.994203 2.566535 17 C 5.484107 3.630431 4.466701 12.256818 2.548548 18 C 1.377976 6.117402 7.906084 6.863422 4.428364 19 C 6.873100 5.025342 4.696990 14.280727 3.858750 20 C 6.819288 4.602779 4.891164 13.600069 3.841613 21 C 6.177106 2.211265 1.325378 12.734227 3.512920 22 C 2.318875 6.444843 7.936819 7.764959 4.747964 23 C 7.395707 5.194956 4.979759 14.531233 4.325176 24 C 2.452690 6.938220 8.890380 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343231 4.069024 26 C 3.742659 7.995540 9.862986 4.835584 6.807063 27 C 2.837468 6.983488 9.106367 4.835961 5.722284 28 C 4.879081 8.940579 10.899105 3.515387 7.935323 29 C 4.221964 8.044150 10.216739 3.514515 7.022737 30 C 5.079098 8.969968 11.069659 2.592845 8.037583 31 C 6.469244 10.143348 12.273351 1.169492 9.363379 32 H 3.324360 4.945860 5.916979 10.938205 2.137569 33 H 3.112326 2.718751 4.223326 9.656667 2.161821 34 H 4.066686 3.309073 3.924190 11.201124 2.202358 35 H 2.752089 5.345904 7.080551 9.272813 2.816386 36 H 4.023640 5.499849 6.754233 11.014937 2.759757 37 H 3.183555 6.416972 7.837752 10.016547 3.494627 38 H 3.848432 2.036527 4.123274 9.901556 1.933712 39 H 5.242450 3.559054 4.831382 11.546928 2.716156 40 H 7.614865 5.836248 5.196492 15.126064 4.719998 41 H 7.550350 5.200564 5.515510 13.995625 4.713466 42 H 6.480414 3.238616 2.156087 13.286300 3.897753 43 H 3.361932 7.264605 8.658355 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603885 4.910094 45 H 4.100911 8.245058 9.945230 5.638850 7.038400 46 H 2.461076 6.383274 8.545293 5.654534 5.008264 47 H 5.844816 9.812746 11.704409 3.497500 8.886342 48 H 4.853849 8.324537 10.557083 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047423 0.000000 15 C 1.501461 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821074 4.502923 17 C 3.561694 3.647741 1.396625 3.591208 4.895332 18 C 3.667859 4.465207 5.896817 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841726 5.842334 20 C 4.741378 4.805370 2.441106 4.652811 6.155532 21 C 4.798639 2.532084 3.406115 5.983010 5.410081 22 C 3.907407 4.485215 6.150298 4.791930 2.435333 23 C 5.077822 5.074119 2.795738 5.164312 6.528290 24 C 4.932439 5.641507 7.049991 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687687 8.310162 6.611717 4.721860 27 C 5.227074 6.045965 7.132039 5.283661 4.131784 28 C 7.355679 7.865604 9.434815 7.672053 5.972257 29 C 6.590778 7.325848 8.410813 6.556582 5.516017 30 C 7.549347 8.154533 9.488186 7.656226 6.312984 31 C 8.920782 9.492497 10.793676 8.952398 7.719251 32 H 1.095860 2.801122 2.645587 2.150891 2.110000 33 H 2.852196 1.093742 3.456585 4.186545 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055708 35 H 2.162059 4.182805 3.502145 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692245 3.769156 3.741905 39 H 3.744028 3.893872 2.131677 3.594077 4.909496 40 H 5.173009 5.056529 3.427959 5.629084 6.493678 41 H 5.621570 5.718152 3.426278 5.354442 7.007222 42 H 4.941384 2.866116 3.708875 6.203372 5.552295 43 H 4.942714 5.336986 7.144181 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034377 45 H 6.337544 6.752516 8.532560 6.954212 4.842839 46 H 4.582209 5.547839 6.332994 4.472196 3.733398 47 H 8.292695 8.715640 10.397205 8.667906 6.866067 48 H 7.060907 7.837645 8.700741 6.854975 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785494 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402178 4.127078 6.925046 4.114158 4.741236 22 C 6.649483 7.239784 1.376703 8.010837 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779529 1.463878 9.287671 9.147626 25 C 4.567276 4.128198 7.414641 5.156693 4.759676 26 C 9.123957 9.107421 2.503355 10.490196 10.477672 27 C 8.196581 7.623552 2.482291 9.483076 8.981792 28 C 10.336068 10.121237 3.772442 11.691518 11.500132 29 C 9.523927 8.803139 3.759314 10.793063 10.149170 30 C 10.524845 9.993383 4.270597 11.838412 11.359651 31 C 11.873967 11.218395 5.693939 13.172099 12.572918 32 H 2.772144 3.861168 4.307452 4.003850 4.835294 33 H 4.134294 4.466960 3.699690 5.457696 5.719004 34 H 2.952221 4.199314 4.727009 4.237123 5.201556 35 H 4.537917 3.777419 4.084501 5.554209 4.932913 36 H 3.347707 2.967052 5.334133 4.131288 3.813444 37 H 4.555256 4.597711 4.284875 5.519657 5.551034 38 H 3.973699 2.853281 4.934939 5.020690 4.165385 39 H 3.352964 1.084760 6.559278 3.870448 2.148366 40 H 2.153575 3.868422 8.680666 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308108 4.620540 7.162072 3.951148 5.121072 43 H 7.562646 8.271636 2.221467 8.915856 9.539948 44 H 5.448612 4.657843 8.147897 5.913471 5.173051 45 H 9.206934 9.459354 2.733614 10.582669 10.810433 46 H 7.470135 6.706970 2.674757 8.704421 8.043691 47 H 11.248080 11.131767 4.647516 12.615417 12.512338 48 H 9.895693 8.926845 4.628933 11.105558 10.232332 21 22 23 24 25 21 C 0.000000 22 C 6.830811 0.000000 23 C 4.712826 8.830781 0.000000 24 C 8.028585 2.531804 9.800419 0.000000 25 C 2.088026 7.664167 5.218724 8.242008 0.000000 26 C 8.987561 3.009860 11.079727 1.404598 9.261152 27 C 8.382604 3.777857 9.803303 1.404067 8.287913 28 C 10.113123 4.392558 12.197018 2.426399 10.192309 29 C 9.577638 4.954253 11.044892 2.426747 9.312878 30 C 10.390034 5.209883 12.190092 2.806823 10.223485 31 C 11.663825 6.608801 13.463978 4.230176 11.362839 32 H 4.769410 4.220689 4.865255 5.680620 5.927813 33 H 3.261387 3.777098 6.106423 4.772554 3.893306 34 H 2.650042 4.435323 5.188732 6.037725 4.135321 35 H 6.311303 4.899385 5.688737 4.866805 6.504461 36 H 5.949548 5.809695 4.298547 6.363707 6.447207 37 H 6.865287 4.714208 5.933411 5.295506 7.529832 38 H 3.739933 5.586811 5.063411 5.680980 3.226328 39 H 4.611070 7.203527 3.373340 7.386074 4.187529 40 H 4.581870 8.530305 2.162904 10.014672 5.867548 41 H 5.565229 9.384221 2.144960 9.807361 5.254035 42 H 1.081382 6.873665 4.810209 8.374308 3.149098 43 H 7.545311 1.080707 9.798956 2.938017 8.440661 44 H 3.132591 8.506060 5.763971 8.849603 1.081014 45 H 8.994401 2.702581 11.292853 2.164344 9.474669 46 H 7.864778 4.051359 8.926024 2.148191 7.686676 47 H 10.907947 5.048917 13.172279 3.409713 11.036760 48 H 10.014724 5.899605 11.226379 3.410428 9.560363 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801573 6.138969 8.069403 7.517316 8.391092 33 H 5.747316 5.237171 6.895188 6.474837 7.219715 34 H 6.980734 6.633865 8.245595 7.953589 8.685527 35 H 6.244847 4.596407 7.173157 5.787542 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527731 5.374588 7.590569 6.620293 7.638484 38 H 6.927987 5.496027 7.831784 6.592592 7.692370 39 H 8.742090 7.057050 9.650016 8.146831 9.392447 40 H 11.161124 10.312302 12.409131 11.648439 12.641550 41 H 11.164479 9.507729 12.112961 10.597571 11.862533 42 H 9.276592 8.868000 10.477283 10.116442 10.869427 43 H 2.893352 4.318026 4.226318 5.310339 5.280351 44 H 9.867911 8.764580 10.700654 9.687767 10.624679 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159784 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546100 3.311394 0.000000 34 H 10.061592 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287667 4.715515 0.000000 36 H 9.943784 2.496119 4.740909 4.513020 1.773172 37 H 8.929327 2.486957 4.912023 4.842226 1.770630 38 H 8.879529 4.030813 2.561973 3.493696 3.465354 39 H 10.550916 4.311969 4.500811 4.652671 3.455724 40 H 14.000648 4.536970 6.138537 4.707767 6.437373 41 H 13.013012 5.810918 6.567350 6.204281 5.485096 42 H 12.187176 4.674190 3.655985 2.544574 6.692951 43 H 6.607743 5.156987 4.584956 5.190197 5.964521 44 H 11.681459 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822018 6.887408 6.744417 46 H 4.593712 5.575038 4.867194 6.222739 3.671465 47 H 2.674480 8.946549 7.720763 9.032052 8.214302 48 H 2.673213 8.048995 7.046303 8.555533 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969083 4.805303 0.000000 39 H 3.119404 4.649209 2.380427 0.000000 40 H 4.944733 6.183248 5.997474 4.953119 0.000000 41 H 4.480633 6.246564 4.717189 2.499204 4.300363 42 H 6.157281 6.977072 4.550375 5.269084 4.181323 43 H 6.856002 5.696092 6.559569 8.254977 9.369699 44 H 7.140079 8.291955 3.748233 4.555857 6.653067 45 H 8.034755 6.818908 7.355797 9.205034 11.167767 46 H 5.409738 4.671949 4.715051 6.089805 9.581729 47 H 9.745106 8.545838 8.813010 10.686381 13.296537 48 H 7.740612 6.970142 6.780674 8.170960 12.014755 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522695 0.000000 44 H 5.465057 4.165554 9.284428 0.000000 45 H 11.571652 9.171317 2.215340 10.154820 0.000000 46 H 8.520465 8.398812 4.799555 8.140145 4.297844 47 H 13.147925 11.231776 4.669472 11.549547 2.454400 48 H 10.575698 10.629444 6.335625 9.837687 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935730 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926812243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2635 201. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000235 -0.000004201 -0.000002036 2 9 -0.000000187 -0.000003015 -0.000001998 3 9 0.000000277 0.000001963 -0.000002420 4 8 0.000000126 0.000001856 0.000000714 5 7 -0.000000264 -0.000001636 0.000003013 6 7 -0.000000007 -0.000000273 -0.000001268 7 7 -0.000000176 0.000000178 0.000004445 8 7 -0.000000419 -0.000001654 0.000005018 9 7 0.000000220 0.000003311 0.000002396 10 6 -0.000000010 0.000000052 -0.000000276 11 6 0.000000038 -0.000000475 -0.000002351 12 6 -0.000000245 -0.000001865 0.000001274 13 6 0.000000081 0.000000563 -0.000000902 14 6 0.000000285 0.000001469 -0.000003793 15 6 -0.000000033 -0.000001312 -0.000001851 16 6 0.000000007 -0.000000973 -0.000001733 17 6 0.000000255 0.000002610 -0.000000563 18 6 -0.000000173 -0.000001574 -0.000000815 19 6 -0.000000003 -0.000000564 -0.000002285 20 6 0.000000335 0.000003110 -0.000001075 21 6 -0.000000263 -0.000002558 0.000003499 22 6 -0.000000318 -0.000003610 -0.000001167 23 6 0.000000232 0.000001510 -0.000001911 24 6 -0.000000054 -0.000000514 -0.000000179 25 6 -0.000000188 0.000000070 0.000005515 26 6 -0.000000036 -0.000001708 0.000000268 27 6 0.000000186 0.000001754 0.000000028 28 6 -0.000000062 -0.000000745 0.000000710 29 6 0.000000373 0.000002751 0.000000870 30 6 0.000000181 0.000001494 0.000001163 31 6 -0.000000123 0.000002423 0.000001979 32 1 -0.000000029 -0.000001750 -0.000003188 33 1 -0.000000264 -0.000001974 0.000001965 34 1 -0.000000326 -0.000003382 0.000000510 35 1 0.000000369 0.000002738 -0.000002987 36 1 0.000000366 0.000002098 -0.000004194 37 1 0.000000311 0.000001052 -0.000005290 38 1 0.000000101 0.000001921 0.000002150 39 1 0.000000341 0.000003836 0.000000066 40 1 -0.000000052 -0.000001813 -0.000002886 41 1 0.000000462 0.000004718 -0.000000859 42 1 -0.000000483 -0.000004049 0.000002650 43 1 -0.000000419 -0.000004966 -0.000001063 44 1 -0.000000168 0.000001221 0.000006767 45 1 -0.000000327 -0.000003454 0.000000071 46 1 0.000000230 0.000002661 -0.000000195 47 1 -0.000000256 -0.000001720 0.000001199 48 1 0.000000345 0.000004427 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000029 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 Trust test= 0.00D+00 RLast= 6.23D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00314 0.00489 0.00543 Eigenvalues --- 0.00726 0.00996 0.01329 0.01395 0.01545 Eigenvalues --- 0.01634 0.01804 0.01911 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02278 0.02345 Eigenvalues --- 0.02415 0.02467 0.02805 0.02886 0.03898 Eigenvalues --- 0.04613 0.04956 0.05157 0.05440 0.05628 Eigenvalues --- 0.05667 0.05778 0.05998 0.06621 0.06893 Eigenvalues --- 0.07813 0.07882 0.08383 0.09250 0.12714 Eigenvalues --- 0.14468 0.15274 0.15671 0.15985 0.15998 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16020 0.16059 0.16113 0.16393 0.17394 Eigenvalues --- 0.17841 0.19044 0.19524 0.20998 0.21986 Eigenvalues --- 0.22457 0.22824 0.23177 0.23537 0.23846 Eigenvalues --- 0.24071 0.24527 0.24579 0.24887 0.24977 Eigenvalues --- 0.25075 0.25492 0.25972 0.26265 0.27164 Eigenvalues --- 0.27418 0.28426 0.29350 0.30232 0.31352 Eigenvalues --- 0.32197 0.33078 0.33507 0.33992 0.34346 Eigenvalues --- 0.34488 0.34561 0.34637 0.34862 0.35232 Eigenvalues --- 0.35348 0.35377 0.35407 0.35533 0.35617 Eigenvalues --- 0.35633 0.35697 0.35921 0.36003 0.36397 Eigenvalues --- 0.36758 0.41286 0.41679 0.42221 0.42345 Eigenvalues --- 0.42673 0.43379 0.45118 0.45374 0.45927 Eigenvalues --- 0.46363 0.46700 0.47029 0.47332 0.47450 Eigenvalues --- 0.48016 0.48393 0.48811 0.49988 0.51039 Eigenvalues --- 0.52287 0.53085 0.54686 0.55122 0.59096 Eigenvalues --- 0.62625 0.64693 1.22111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-6.55163707D-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= 1.42509450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.312499D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455936 2.590362 2 9 0 -3.561575 -1.046953 1.719174 3 9 0 -6.947933 -0.992628 -1.521496 4 8 0 -0.807801 0.398216 -1.194845 5 7 0 -2.256836 1.996804 0.866953 6 7 0 1.600806 -1.023287 0.196113 7 7 0 -2.030687 2.790711 -0.215269 8 7 0 -3.938346 3.410137 0.846306 9 7 0 8.794328 0.587302 -1.735617 10 6 0 -1.523859 -0.145792 -0.105925 11 6 0 -0.842225 -1.500987 0.250488 12 6 0 -1.428111 0.829448 1.089837 13 6 0 -2.985930 -0.386777 -0.484957 14 6 0 -0.760059 -2.410773 -0.970475 15 6 0 0.517372 -1.309113 0.857996 16 6 0 -3.939321 -0.824078 0.434980 17 6 0 -3.439383 -0.163218 -1.786864 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034889 0.121644 20 6 0 -4.766075 -0.362094 -2.155129 21 6 0 -3.400026 2.371756 1.469688 22 6 0 2.418202 -1.093292 2.365017 23 6 0 -5.660567 -0.795971 -1.188543 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618070 -0.172456 26 6 0 5.138325 -0.426435 1.262523 27 6 0 4.131986 -0.414893 -0.932698 28 6 0 6.369664 -0.127667 0.707284 29 6 0 5.358970 -0.116129 -1.500426 30 6 0 6.491020 0.029981 -0.683472 31 6 0 7.755530 0.336212 -1.260681 32 1 0 -1.480881 -1.969966 1.007514 33 1 0 -0.388193 1.150041 1.199659 34 1 0 -1.755131 0.369007 2.022896 35 1 0 -0.120133 -1.965621 -1.733748 36 1 0 -1.752179 -2.572917 -1.399447 37 1 0 -0.343158 -3.381809 -0.694615 38 1 0 -1.067721 1.334347 -1.263668 39 1 0 -2.718095 0.171423 -2.524742 40 1 0 -5.976002 -1.370112 0.872772 41 1 0 -5.106196 -0.186372 -3.168926 42 1 0 -3.783646 1.870495 2.347732 43 1 0 3.092395 -1.056865 3.208857 44 1 0 -3.189179 4.403582 -0.905254 45 1 0 5.064196 -0.543758 2.339115 46 1 0 3.253759 -0.528303 -1.558775 47 1 0 7.242956 -0.014360 1.340704 48 1 0 5.451038 0.005820 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429378 0.000000 3 F 8.750133 4.687463 0.000000 4 O 4.497765 4.261841 6.304154 0.000000 5 N 4.899471 3.419514 6.053741 2.984324 0.000000 6 N 2.573565 5.382421 8.719637 3.123592 4.944935 7 N 5.805565 4.562165 6.340283 2.859904 1.361115 8 N 6.986665 4.557357 5.835104 4.799820 2.196682 9 N 9.349198 12.933473 15.822794 9.619204 11.440642 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503008 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835612 14 C 3.988468 4.116152 6.372169 2.818340 5.004320 15 C 1.755700 4.177100 7.841742 2.980807 4.315715 16 C 5.210294 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291495 9.970670 4.342699 5.732600 19 C 6.532944 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143446 4.581883 21 C 5.764499 3.431604 5.731833 4.208827 1.345646 22 C 1.710367 6.014731 10.140986 5.030339 5.800765 23 C 7.480963 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679320 11.131291 5.174388 6.776418 25 C 6.931896 5.058046 6.174833 4.064902 2.089891 26 C 4.687793 8.733947 12.415674 6.486534 7.792109 27 C 4.985242 8.162279 11.110583 5.013119 7.062016 28 C 6.062704 10.024895 13.530484 7.443833 8.885684 29 C 6.297772 9.529343 12.338094 6.195725 8.250423 30 C 6.763713 10.391687 13.503831 7.325974 9.099296 31 C 8.182423 11.784293 14.765692 8.563809 10.369757 32 H 2.792861 2.384890 6.102437 3.303287 4.044395 33 H 3.169870 3.894488 7.417945 2.544594 2.078348 34 H 3.160426 2.315260 6.432881 3.354421 2.058552 35 H 4.442503 4.960861 6.900044 2.520125 5.199034 36 H 4.846362 3.915134 5.432132 3.124315 5.125777 37 H 3.965021 4.651467 7.072126 3.841187 5.918626 38 H 5.097749 4.559302 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953986 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401243 42 H 5.637974 2.992641 5.760305 4.855214 2.130683 43 H 2.443894 6.818693 11.099033 6.059817 6.589664 44 H 7.884476 6.060909 6.605079 4.668809 3.130904 45 H 4.405024 8.662648 12.625254 6.917842 7.887917 46 H 4.927960 7.580417 10.212321 4.181765 6.528934 47 H 6.755946 10.860358 14.509670 8.450676 9.721896 48 H 7.127423 10.038500 12.483600 6.421105 8.672900 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151118 13.294951 0.000000 10 C 3.259564 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608399 10.608492 1.545997 13 C 4.680508 3.328912 4.134721 11.886441 1.529507 14 C 2.976530 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945004 6.490368 8.878695 2.539504 16 C 5.548851 4.139131 4.254146 12.994202 2.566535 17 C 5.484107 3.630431 4.466700 12.256819 2.548548 18 C 1.377976 6.117402 7.906083 6.863421 4.428364 19 C 6.873100 5.025342 4.696989 14.280727 3.858750 20 C 6.819288 4.602780 4.891162 13.600069 3.841613 21 C 6.177106 2.211265 1.325379 12.734227 3.512920 22 C 2.318875 6.444841 7.936817 7.764959 4.747963 23 C 7.395707 5.194956 4.979758 14.531233 4.325176 24 C 2.452690 6.938219 8.890380 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343231 4.069023 26 C 3.742660 7.995538 9.862985 4.835584 6.807063 27 C 2.837468 6.983491 9.106369 4.835961 5.722285 28 C 4.879081 8.940578 10.899104 3.515386 7.935322 29 C 4.221964 8.044152 10.216741 3.514515 7.022738 30 C 5.079098 8.969969 11.069659 2.592845 8.037583 31 C 6.469244 10.143348 12.273352 1.169492 9.363379 32 H 3.324360 4.945860 5.916978 10.938204 2.137569 33 H 3.112326 2.718751 4.223326 9.656667 2.161821 34 H 4.066685 3.309073 3.924190 11.201123 2.202358 35 H 2.752088 5.345904 7.080551 9.272812 2.816386 36 H 4.023640 5.499850 6.754233 11.014936 2.759758 37 H 3.183554 6.416972 7.837751 10.016545 3.494627 38 H 3.848433 2.036527 4.123274 9.901557 1.933712 39 H 5.242451 3.559054 4.831381 11.546929 2.716156 40 H 7.614866 5.836248 5.196491 15.126064 4.719998 41 H 7.550351 5.200564 5.515509 13.995625 4.713466 42 H 6.480414 3.238616 2.156087 13.286300 3.897753 43 H 3.361932 7.264602 8.658353 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603886 4.910094 45 H 4.100911 8.245055 9.945227 5.638849 7.038399 46 H 2.461076 6.383278 8.545297 5.654534 5.008265 47 H 5.844816 9.812744 11.704407 3.497500 8.886341 48 H 4.853849 8.324541 10.557087 3.495640 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501461 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821074 4.502923 17 C 3.561694 3.647741 1.396625 3.591208 4.895332 18 C 3.667859 4.465207 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841727 5.842334 20 C 4.741378 4.805370 2.441106 4.652812 6.155533 21 C 4.798638 2.532084 3.406115 5.983010 5.410081 22 C 3.907407 4.485213 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164312 6.528290 24 C 4.932439 5.641507 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017869 6.504815 6.180399 26 C 6.160021 6.687686 8.310161 6.611718 4.721860 27 C 5.227074 6.045966 7.132040 5.283660 4.131785 28 C 7.355679 7.865603 9.434814 7.672053 5.972257 29 C 6.590779 7.325849 8.410814 6.556581 5.516017 30 C 7.549347 8.154533 9.488187 7.656226 6.312984 31 C 8.920781 9.492497 10.793676 8.952397 7.719250 32 H 1.095860 2.801122 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055707 35 H 2.162059 4.182804 3.502145 1.090987 2.748555 36 H 2.167795 4.228196 2.671636 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769157 3.741906 39 H 3.744028 3.893872 2.131677 3.594077 4.909496 40 H 5.173009 5.056530 3.427959 5.629085 6.493677 41 H 5.621570 5.718152 3.426278 5.354443 7.007223 42 H 4.941384 2.866116 3.708875 6.203372 5.552294 43 H 4.942714 5.336984 7.144180 5.843054 3.495843 44 H 6.458163 4.456028 4.813055 7.234661 7.034377 45 H 6.337544 6.752514 8.532559 6.954213 4.842839 46 H 4.582209 5.547841 6.332996 4.472195 3.733398 47 H 8.292695 8.715639 10.397204 8.667906 6.866067 48 H 7.060907 7.837646 8.700742 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785494 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402178 4.127078 6.925045 4.114158 4.741236 22 C 6.649482 7.239783 1.376703 8.010837 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779529 1.463878 9.287671 9.147627 25 C 4.567276 4.128198 7.414641 5.156692 4.759675 26 C 9.123957 9.107421 2.503355 10.490196 10.477672 27 C 8.196582 7.623554 2.482292 9.483076 8.981793 28 C 10.336068 10.121238 3.772442 11.691518 11.500132 29 C 9.523928 8.803141 3.759314 10.793064 10.149171 30 C 10.524845 9.993383 4.270598 11.838412 11.359652 31 C 11.873966 11.218395 5.693939 13.172099 12.572918 32 H 2.772144 3.861168 4.307452 4.003850 4.835293 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952222 4.199314 4.727008 4.237123 5.201556 35 H 4.537918 3.777420 4.084501 5.554210 4.932914 36 H 3.347708 2.967052 5.334133 4.131289 3.813445 37 H 4.555257 4.597712 4.284875 5.519658 5.551034 38 H 3.973699 2.853281 4.934939 5.020690 4.165385 39 H 3.352964 1.084760 6.559279 3.870448 2.148366 40 H 2.153575 3.868422 8.680666 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308107 4.620540 7.162071 3.951147 5.121072 43 H 7.562645 8.271636 2.221467 8.915855 9.539947 44 H 5.448611 4.657842 8.147897 5.913470 5.173050 45 H 9.206933 9.459354 2.733614 10.582669 10.810433 46 H 7.470136 6.706972 2.674757 8.704423 8.043693 47 H 11.248079 11.131766 4.647516 12.615416 12.512338 48 H 9.895694 8.926847 4.628933 11.105560 10.232334 21 22 23 24 25 21 C 0.000000 22 C 6.830809 0.000000 23 C 4.712826 8.830781 0.000000 24 C 8.028584 2.531804 9.800420 0.000000 25 C 2.088026 7.664165 5.218723 8.242008 0.000000 26 C 8.987560 3.009861 11.079727 1.404598 9.261150 27 C 8.382605 3.777857 9.803304 1.404067 8.287915 28 C 10.113121 4.392558 12.197018 2.426399 10.192308 29 C 9.577639 4.954253 11.044893 2.426747 9.312881 30 C 10.390034 5.209883 12.190093 2.806823 10.223485 31 C 11.663824 6.608801 13.463978 4.230176 11.362840 32 H 4.769410 4.220690 4.865255 5.680620 5.927812 33 H 3.261387 3.777096 6.106423 4.772554 3.893306 34 H 2.650042 4.435321 5.188732 6.037724 4.135321 35 H 6.311303 4.899386 5.688738 4.866805 6.504461 36 H 5.949548 5.809695 4.298548 6.363707 6.447207 37 H 6.865287 4.714208 5.933411 5.295505 7.529832 38 H 3.739933 5.586810 5.063411 5.680980 3.226328 39 H 4.611070 7.203526 3.373340 7.386075 4.187529 40 H 4.581870 8.530304 2.162904 10.014672 5.867547 41 H 5.565229 9.384221 2.144960 9.807362 5.254035 42 H 1.081382 6.873663 4.810209 8.374308 3.149098 43 H 7.545308 1.080707 9.798955 2.938018 8.440659 44 H 3.132591 8.506058 5.763970 8.849603 1.081014 45 H 8.994398 2.702581 11.292853 2.164344 9.474666 46 H 7.864781 4.051359 8.926025 2.148192 7.686680 47 H 10.907945 5.048917 13.172278 3.409713 11.036758 48 H 10.014727 5.899605 11.226380 3.410428 9.560367 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747314 5.237172 6.895187 6.474838 7.219715 34 H 6.980732 6.633865 8.245593 7.953590 8.685526 35 H 6.244847 4.596406 7.173157 5.787541 6.985188 36 H 7.692367 6.284768 8.739674 7.524257 8.673986 37 H 6.527731 5.374587 7.590569 6.620292 7.638483 38 H 6.927987 5.496029 7.831784 6.592594 7.692371 39 H 8.742090 7.057051 9.650016 8.146833 9.392448 40 H 11.161124 10.312302 12.409131 11.648439 12.641550 41 H 11.164479 9.507731 12.112961 10.597572 11.862534 42 H 9.276590 8.868001 10.477281 10.116443 10.869427 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867910 8.764583 10.700653 9.687769 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546099 3.311394 0.000000 34 H 10.061592 2.564568 1.776585 0.000000 35 H 8.218777 3.060420 4.287666 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513020 1.773172 37 H 8.929326 2.486957 4.912023 4.842226 1.770630 38 H 8.879530 4.030813 2.561973 3.493696 3.465355 39 H 10.550916 4.311969 4.500811 4.652671 3.455724 40 H 14.000648 4.536970 6.138537 4.707767 6.437374 41 H 13.013013 5.810918 6.567350 6.204281 5.485097 42 H 12.187176 4.674190 3.655985 2.544574 6.692951 43 H 6.607743 5.156987 4.584953 5.190194 5.964522 44 H 11.681459 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822015 6.887405 6.744418 46 H 4.593712 5.575038 4.867197 6.222741 3.671464 47 H 2.674480 8.946549 7.720761 9.032050 8.214302 48 H 2.673212 8.048995 7.046305 8.555534 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119404 4.649210 2.380427 0.000000 40 H 4.944734 6.183249 5.997474 4.953119 0.000000 41 H 4.480634 6.246565 4.717189 2.499204 4.300363 42 H 6.157281 6.977071 4.550375 5.269084 4.181323 43 H 6.856003 5.696093 6.559568 8.254976 9.369698 44 H 7.140079 8.291955 3.748233 4.555856 6.653066 45 H 8.034756 6.818909 7.355796 9.205033 11.167766 46 H 5.409737 4.671946 4.715055 6.089807 9.581730 47 H 9.745106 8.545839 8.813009 10.686381 13.296536 48 H 7.740611 6.970139 6.780677 8.170963 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522693 0.000000 44 H 5.465056 4.165554 9.284426 0.000000 45 H 11.571652 9.171314 2.215340 10.154817 0.000000 46 H 8.520467 8.398815 4.799555 8.140149 4.297844 47 H 13.147925 11.231773 4.669472 11.549545 2.454400 48 H 10.575700 10.629446 6.335626 9.837691 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8927207029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2630 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3063 372. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 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 -0.000000307 -0.000004069 -0.000002033 2 9 -0.000000180 -0.000003024 -0.000001968 3 9 0.000000285 0.000001961 -0.000002421 4 8 0.000000138 0.000001812 0.000000704 5 7 -0.000000221 -0.000001534 0.000003063 6 7 -0.000000014 -0.000000231 -0.000001229 7 7 -0.000000176 0.000000145 0.000004361 8 7 -0.000000316 -0.000001577 0.000005069 9 7 0.000000235 0.000003324 0.000002391 10 6 0.000000006 0.000000047 -0.000000267 11 6 0.000000057 -0.000000498 -0.000002346 12 6 -0.000000223 -0.000001843 0.000001301 13 6 0.000000105 0.000000551 -0.000000891 14 6 0.000000280 0.000001482 -0.000003792 15 6 -0.000000027 -0.000001416 -0.000001869 16 6 -0.000000034 -0.000000969 -0.000001776 17 6 0.000000262 0.000002605 -0.000000569 18 6 -0.000000126 -0.000001476 -0.000000833 19 6 0.000000019 -0.000000565 -0.000002261 20 6 0.000000322 0.000003114 -0.000001086 21 6 -0.000000397 -0.000002663 0.000003435 22 6 -0.000000277 -0.000003727 -0.000001210 23 6 0.000000220 0.000001513 -0.000001911 24 6 -0.000000047 -0.000000500 -0.000000175 25 6 -0.000000253 0.000000045 0.000005543 26 6 -0.000000086 -0.000001718 0.000000282 27 6 0.000000160 0.000001733 0.000000046 28 6 -0.000000092 -0.000000743 0.000000768 29 6 0.000000313 0.000002726 0.000000853 30 6 0.000000194 0.000001507 0.000001146 31 6 -0.000000057 0.000002422 0.000001941 32 1 -0.000000028 -0.000001739 -0.000003197 33 1 -0.000000261 -0.000001984 0.000001969 34 1 -0.000000327 -0.000003384 0.000000516 35 1 0.000000368 0.000002737 -0.000002986 36 1 0.000000355 0.000002098 -0.000004201 37 1 0.000000306 0.000001060 -0.000005289 38 1 0.000000090 0.000001922 0.000002170 39 1 0.000000347 0.000003838 0.000000058 40 1 -0.000000045 -0.000001812 -0.000002884 41 1 0.000000464 0.000004719 -0.000000865 42 1 -0.000000480 -0.000004037 0.000002637 43 1 -0.000000399 -0.000004985 -0.000001064 44 1 -0.000000156 0.000001209 0.000006776 45 1 -0.000000335 -0.000003465 0.000000061 46 1 0.000000239 0.000002674 -0.000000183 47 1 -0.000000238 -0.000001726 0.000001221 48 1 0.000000339 0.000004438 0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000002025 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 0.000000019 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 Trust test= 0.00D+00 RLast= 5.57D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00230 0.00315 0.00488 0.00541 Eigenvalues --- 0.00728 0.00996 0.01330 0.01395 0.01545 Eigenvalues --- 0.01634 0.01804 0.01912 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02157 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02278 0.02344 Eigenvalues --- 0.02414 0.02467 0.02811 0.02889 0.03897 Eigenvalues --- 0.04619 0.04956 0.05159 0.05443 0.05628 Eigenvalues --- 0.05667 0.05786 0.05999 0.06625 0.06887 Eigenvalues --- 0.07813 0.07884 0.08383 0.09250 0.12712 Eigenvalues --- 0.14468 0.15270 0.15673 0.15985 0.15998 Eigenvalues --- 0.16002 0.16002 0.16006 0.16008 0.16012 Eigenvalues --- 0.16020 0.16060 0.16113 0.16392 0.17399 Eigenvalues --- 0.17843 0.19045 0.19518 0.21009 0.21987 Eigenvalues --- 0.22455 0.22833 0.23181 0.23540 0.23844 Eigenvalues --- 0.24073 0.24528 0.24575 0.24887 0.24977 Eigenvalues --- 0.25075 0.25489 0.25976 0.26259 0.27168 Eigenvalues --- 0.27426 0.28426 0.29349 0.30232 0.31359 Eigenvalues --- 0.32192 0.33087 0.33490 0.33993 0.34347 Eigenvalues --- 0.34489 0.34560 0.34640 0.34861 0.35235 Eigenvalues --- 0.35346 0.35377 0.35407 0.35531 0.35615 Eigenvalues --- 0.35634 0.35695 0.35922 0.36003 0.36396 Eigenvalues --- 0.36757 0.41285 0.41688 0.42188 0.42344 Eigenvalues --- 0.42691 0.43375 0.45112 0.45384 0.45899 Eigenvalues --- 0.46354 0.46700 0.47033 0.47334 0.47455 Eigenvalues --- 0.48018 0.48388 0.48808 0.49987 0.51031 Eigenvalues --- 0.52274 0.53083 0.54699 0.55123 0.59077 Eigenvalues --- 0.62612 0.64742 1.22117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.80889986D-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= 1.43514896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57214 R8 2.73794 -0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 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0.00000 0.00000 0.00000 -0.00259 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.760177D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455935 2.590364 2 9 0 -3.561576 -1.046952 1.719174 3 9 0 -6.947932 -0.992631 -1.521498 4 8 0 -0.807801 0.398215 -1.194844 5 7 0 -2.256836 1.996805 0.866950 6 7 0 1.600806 -1.023286 0.196115 7 7 0 -2.030687 2.790710 -0.215272 8 7 0 -3.938345 3.410140 0.846302 9 7 0 8.794326 0.587305 -1.735619 10 6 0 -1.523859 -0.145793 -0.105924 11 6 0 -0.842226 -1.500987 0.250491 12 6 0 -1.428112 0.829449 1.089837 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410775 -0.970471 15 6 0 0.517372 -1.309112 0.857998 16 6 0 -3.939321 -0.824078 0.434980 17 6 0 -3.439382 -0.163220 -1.786864 18 6 0 2.690226 -0.895024 1.030101 19 6 0 -5.271881 -1.034890 0.121644 20 6 0 -4.766074 -0.362096 -2.155130 21 6 0 -3.400027 2.371759 1.469685 22 6 0 2.418203 -1.093294 2.365018 23 6 0 -5.660566 -0.795972 -1.188544 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068484 3.618070 -0.172460 26 6 0 5.138327 -0.426445 1.262522 27 6 0 4.131983 -0.414883 -0.932696 28 6 0 6.369666 -0.127677 0.707282 29 6 0 5.358967 -0.116118 -1.500426 30 6 0 6.491019 0.029982 -0.683473 31 6 0 7.755529 0.336214 -1.260683 32 1 0 -1.480881 -1.969965 1.007517 33 1 0 -0.388194 1.150042 1.199660 34 1 0 -1.755133 0.369009 2.022896 35 1 0 -0.120133 -1.965623 -1.733745 36 1 0 -1.752180 -2.572918 -1.399443 37 1 0 -0.343158 -3.381810 -0.694610 38 1 0 -1.067720 1.334345 -1.263668 39 1 0 -2.718094 0.171420 -2.524742 40 1 0 -5.976002 -1.370112 0.872771 41 1 0 -5.106195 -0.186376 -3.168927 42 1 0 -3.783647 1.870499 2.347730 43 1 0 3.092396 -1.056867 3.208858 44 1 0 -3.189177 4.403582 -0.905259 45 1 0 5.064201 -0.543777 2.339113 46 1 0 3.253754 -0.528285 -1.558772 47 1 0 7.242960 -0.014377 1.340701 48 1 0 5.451032 0.005839 -2.574536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429380 0.000000 3 F 8.750134 4.687463 0.000000 4 O 4.497765 4.261841 6.304154 0.000000 5 N 4.899474 3.419516 6.053742 2.984324 0.000000 6 N 2.573565 5.382421 8.719636 3.123591 4.944934 7 N 5.805566 4.562166 6.340283 2.859903 1.361115 8 N 6.986668 4.557359 5.835107 4.799821 2.196682 9 N 9.349198 12.933473 15.822792 9.619201 11.440640 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823048 12 C 3.503010 2.910088 6.372398 2.406350 1.448855 13 C 4.964630 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116151 6.372168 2.818340 5.004320 15 C 1.755700 4.177101 7.841742 2.980807 4.315716 16 C 5.210296 1.357025 3.592764 3.735873 3.312814 17 C 6.203444 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291497 9.970670 4.342699 5.732601 19 C 6.532945 2.340383 2.347519 4.869799 4.340179 20 C 7.367198 4.114617 2.357874 4.143446 4.581883 21 C 5.764502 3.431607 5.731834 4.208827 1.345646 22 C 1.710367 6.014734 10.140987 5.030340 5.800768 23 C 7.480965 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679321 11.131291 5.174387 6.776419 25 C 6.931898 5.058048 6.174835 4.064902 2.089891 26 C 4.687793 8.733950 12.415675 6.486536 7.792115 27 C 4.985243 8.162278 11.110580 5.013114 7.062009 28 C 6.062704 10.024897 13.530485 7.443835 8.885688 29 C 6.297772 9.529342 12.338091 6.195720 8.250417 30 C 6.763713 10.391688 13.503830 7.325972 9.099295 31 C 8.182423 11.784293 14.765690 8.563807 10.369756 32 H 2.792861 2.384890 6.102437 3.303287 4.044395 33 H 3.169871 3.894488 7.417945 2.544595 2.078348 34 H 3.160429 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960860 6.900043 2.520125 5.199034 36 H 4.846362 3.915132 5.432131 3.124315 5.125777 37 H 3.965020 4.651465 7.072125 3.841187 5.918626 38 H 5.097749 4.559303 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953987 2.578815 2.611448 5.840575 5.016808 41 H 8.319659 5.198074 2.599244 4.766019 5.401243 42 H 5.637977 2.992644 5.760306 4.855215 2.130683 43 H 2.443894 6.818695 11.099035 6.059817 6.589668 44 H 7.884478 6.060911 6.605081 4.668809 3.130904 45 H 4.405024 8.662652 12.625257 6.917847 7.887928 46 H 4.927960 7.580414 10.212316 4.181755 6.528922 47 H 6.755946 10.860362 14.509672 8.450679 9.721904 48 H 7.127423 10.038497 12.483595 6.421098 8.672889 6 7 8 9 10 6 N 0.000000 7 N 5.282381 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151115 13.294948 0.000000 10 C 3.259563 2.981926 4.402401 10.471785 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661381 2.431656 3.608399 10.608491 1.545997 13 C 4.680507 3.328912 4.134723 11.886439 1.529507 14 C 2.976530 5.407427 6.876424 10.042919 2.541845 15 C 1.301390 4.945004 6.490369 8.878695 2.539504 16 C 5.548851 4.139131 4.254149 12.994201 2.566535 17 C 5.484106 3.630431 4.466702 12.256816 2.548548 18 C 1.377976 6.117402 7.906084 6.863421 4.428364 19 C 6.873100 5.025343 4.696992 14.280726 3.858750 20 C 6.819287 4.602779 4.891165 13.600066 3.841613 21 C 6.177106 2.211265 1.325379 12.734225 3.512921 22 C 2.318875 6.444843 7.936820 7.764959 4.747964 23 C 7.395707 5.194957 4.979761 14.531231 4.325176 24 C 2.452690 6.938219 8.890380 5.399666 5.567481 25 C 6.593960 1.327923 1.355644 12.343227 4.069024 26 C 3.742660 7.995544 9.862991 4.835583 6.807065 27 C 2.837468 6.983482 9.106362 4.835960 5.722282 28 C 4.879081 8.940583 10.899108 3.515386 7.935324 29 C 4.221964 8.044144 10.216733 3.514515 7.022735 30 C 5.079098 8.969967 11.069657 2.592845 8.037582 31 C 6.469244 10.143345 12.273349 1.169492 9.363377 32 H 3.324360 4.945860 5.916980 10.938204 2.137570 33 H 3.112326 2.718751 4.223326 9.656666 2.161821 34 H 4.066686 3.309073 3.924190 11.201124 2.202358 35 H 2.752089 5.345903 7.080551 9.272812 2.816386 36 H 4.023640 5.499849 6.754234 11.014936 2.759758 37 H 3.183555 6.416972 7.837752 10.016546 3.494627 38 H 3.848431 2.036526 4.123274 9.901554 1.933712 39 H 5.242450 3.559053 4.831382 11.546925 2.716156 40 H 7.614865 5.836248 5.196494 15.126063 4.719998 41 H 7.550350 5.200564 5.515511 13.995622 4.713466 42 H 6.480414 3.238616 2.156087 13.286299 3.897754 43 H 3.361932 7.264606 8.658357 7.724193 5.755662 44 H 7.321739 2.102269 2.148522 12.603881 4.910094 45 H 4.100911 8.245066 9.945239 5.638849 7.038404 46 H 2.461076 6.383263 8.545283 5.654534 5.008259 47 H 5.844816 9.812752 11.704415 3.497500 8.886344 48 H 4.853849 8.324527 10.557074 3.495640 7.400415 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047423 0.000000 15 C 1.501461 2.900363 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821073 4.502923 17 C 3.561694 3.647741 1.396625 3.591208 4.895332 18 C 3.667859 4.465208 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841726 5.842334 20 C 4.741378 4.805370 2.441106 4.652811 6.155532 21 C 4.798639 2.532084 3.406116 5.983010 5.410082 22 C 3.907407 4.485217 6.150299 4.791930 2.435333 23 C 5.077822 5.074119 2.795738 5.164311 6.528290 24 C 4.932439 5.641508 7.049991 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687691 8.310163 6.611716 4.721861 27 C 5.227074 6.045962 7.132037 5.283662 4.131785 28 C 7.355679 7.865608 9.434816 7.672052 5.972257 29 C 6.590778 7.325845 8.410811 6.556583 5.516017 30 C 7.549346 8.154534 9.488186 7.656226 6.312984 31 C 8.920781 9.492496 10.793675 8.952397 7.719250 32 H 1.095860 2.801122 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642768 34 H 2.733441 1.090663 2.894028 4.204475 3.055709 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769156 3.741905 39 H 3.744028 3.893872 2.131677 3.594077 4.909495 40 H 5.173009 5.056530 3.427959 5.629084 6.493678 41 H 5.621570 5.718152 3.426278 5.354442 7.007222 42 H 4.941385 2.866116 3.708876 6.203373 5.552296 43 H 4.942714 5.336987 7.144182 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034377 45 H 6.337544 6.752523 8.532563 6.954210 4.842839 46 H 4.582209 5.547833 6.332990 4.472199 3.733398 47 H 8.292695 8.715645 10.397207 8.667904 6.866067 48 H 7.060906 7.837640 8.700737 6.854977 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785494 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402179 4.127079 6.925047 4.114160 4.741237 22 C 6.649484 7.239784 1.376703 8.010838 8.519403 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779528 1.463878 9.287671 9.147626 25 C 4.567277 4.128198 7.414641 5.156694 4.759676 26 C 9.123959 9.107423 2.503355 10.490197 10.477674 27 C 8.196580 7.623550 2.482292 9.483074 8.981789 28 C 10.336070 10.121238 3.772442 11.691519 11.500133 29 C 9.523926 8.803137 3.759314 10.793062 10.149167 30 C 10.524844 9.993381 4.270598 11.838411 11.359650 31 C 11.873966 11.218393 5.693938 13.172098 12.572915 32 H 2.772144 3.861169 4.307452 4.003850 4.835294 33 H 4.134294 4.466960 3.699690 5.457696 5.719004 34 H 2.952221 4.199314 4.727011 4.237123 5.201555 35 H 4.537917 3.777419 4.084500 5.554209 4.932912 36 H 3.347706 2.967052 5.334133 4.131287 3.813444 37 H 4.555256 4.597711 4.284874 5.519657 5.551034 38 H 3.973699 2.853282 4.934939 5.020690 4.165385 39 H 3.352964 1.084760 6.559278 3.870448 2.148366 40 H 2.153575 3.868422 8.680666 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308110 4.620541 7.162073 3.951150 5.121073 43 H 7.562647 8.271637 2.221467 8.915857 9.539949 44 H 5.448613 4.657843 8.147896 5.913472 5.173052 45 H 9.206937 9.459357 2.733614 10.582672 10.810436 46 H 7.470132 6.706965 2.674757 8.704419 8.043687 47 H 11.248082 11.131768 4.647516 12.615419 12.512339 48 H 9.895690 8.926840 4.628932 11.105556 10.232328 21 22 23 24 25 21 C 0.000000 22 C 6.830813 0.000000 23 C 4.712827 8.830782 0.000000 24 C 8.028585 2.531804 9.800419 0.000000 25 C 2.088026 7.664168 5.218725 8.242007 0.000000 26 C 8.987566 3.009861 11.079728 1.404598 9.261156 27 C 8.382599 3.777857 9.803301 1.404067 8.287906 28 C 10.113127 4.392558 12.197019 2.426399 10.192312 29 C 9.577633 4.954253 11.044890 2.426747 9.312872 30 C 10.390033 5.209883 12.190091 2.806823 10.223483 31 C 11.663823 6.608801 13.463976 4.230175 11.362836 32 H 4.769411 4.220689 4.865255 5.680620 5.927813 33 H 3.261387 3.777099 6.106423 4.772555 3.893306 34 H 2.650042 4.435325 5.188731 6.037726 4.135321 35 H 6.311303 4.899385 5.688737 4.866805 6.504461 36 H 5.949548 5.809694 4.298546 6.363707 6.447207 37 H 6.865288 4.714207 5.933410 5.295506 7.529832 38 H 3.739933 5.586811 5.063411 5.680979 3.226328 39 H 4.611070 7.203527 3.373340 7.386074 4.187529 40 H 4.581872 8.530306 2.162904 10.014672 5.867549 41 H 5.565230 9.384221 2.144960 9.807360 5.254036 42 H 1.081383 6.873668 4.810210 8.374309 3.149098 43 H 7.545313 1.080707 9.798957 2.938018 8.440663 44 H 3.132591 8.506060 5.763972 8.849602 1.081014 45 H 8.994409 2.702581 11.292856 2.164344 9.474678 46 H 7.864770 4.051359 8.926020 2.148192 7.686665 47 H 10.907953 5.048917 13.172280 3.409713 11.036766 48 H 10.014716 5.899605 11.226375 3.410427 9.560352 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789129 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715078 2.451264 2.450630 1.423353 32 H 6.801573 6.138970 8.069403 7.517317 8.391092 33 H 5.747321 5.237168 6.895192 6.474834 7.219715 34 H 6.980738 6.633863 8.245598 7.953588 8.685528 35 H 6.244846 4.596408 7.173155 5.787543 6.985188 36 H 7.692366 6.284770 8.739672 7.524259 8.673986 37 H 6.527728 5.374591 7.590566 6.620296 7.638484 38 H 6.927990 5.496021 7.831786 6.592587 7.692368 39 H 8.742091 7.057047 9.650016 8.146828 9.392445 40 H 11.161126 10.312300 12.409132 11.648437 12.641550 41 H 11.164479 9.507727 12.112961 10.597568 11.862532 42 H 9.276597 8.867996 10.477287 10.116439 10.869427 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867916 8.764573 10.700658 9.687759 10.624677 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546099 3.311394 0.000000 34 H 10.061593 2.564568 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715515 0.000000 36 H 9.943783 2.496119 4.740909 4.513020 1.773172 37 H 8.929327 2.486957 4.912023 4.842226 1.770630 38 H 8.879527 4.030813 2.561973 3.493696 3.465354 39 H 10.550913 4.311969 4.500811 4.652671 3.455724 40 H 14.000647 4.536970 6.138537 4.707767 6.437372 41 H 13.013010 5.810919 6.567350 6.204280 5.485095 42 H 12.187175 4.674191 3.655985 2.544574 6.692951 43 H 6.607743 5.156987 4.584957 5.190199 5.964521 44 H 11.681455 6.870159 4.781392 5.187326 7.118440 45 H 4.579973 6.829733 5.822026 6.887415 6.744416 46 H 4.593712 5.575039 4.867187 6.222735 3.671468 47 H 2.674479 8.946549 7.720769 9.032057 8.214300 48 H 2.673212 8.048996 7.046298 8.555530 5.969211 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119404 4.649210 2.380427 0.000000 40 H 4.944732 6.183247 5.997474 4.953119 0.000000 41 H 4.480633 6.246564 4.717190 2.499204 4.300363 42 H 6.157282 6.977073 4.550375 5.269084 4.181326 43 H 6.856002 5.696091 6.559569 8.254977 9.369700 44 H 7.140079 8.291955 3.748233 4.555857 6.653069 45 H 8.034753 6.818903 7.355802 9.205036 11.167770 46 H 5.409740 4.671955 4.715042 6.089799 9.581727 47 H 9.745104 8.545834 8.813013 10.686382 13.296539 48 H 7.740613 6.970146 6.780666 8.170955 12.014753 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423569 7.522698 0.000000 44 H 5.465057 4.165554 9.284429 0.000000 45 H 11.571654 9.171326 2.215340 10.154829 0.000000 46 H 8.520460 8.398806 4.799555 8.140132 4.297844 47 H 13.147926 11.231782 4.669472 11.549554 2.454400 48 H 10.575693 10.629438 6.335625 9.837674 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926501241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2051 113. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 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 -0.000000259 -0.000004202 -0.000001995 2 9 -0.000000172 -0.000003027 -0.000001926 3 9 0.000000270 0.000001961 -0.000002421 4 8 0.000000140 0.000001852 0.000000707 5 7 -0.000000257 -0.000001599 0.000002989 6 7 0.000000051 -0.000000259 -0.000001226 7 7 -0.000000118 0.000000120 0.000004444 8 7 -0.000000381 -0.000001629 0.000004995 9 7 0.000000112 0.000003284 0.000002450 10 6 -0.000000011 0.000000035 -0.000000273 11 6 -0.000000004 -0.000000455 -0.000002372 12 6 -0.000000252 -0.000001838 0.000001282 13 6 0.000000116 0.000000567 -0.000000895 14 6 0.000000292 0.000001466 -0.000003798 15 6 0.000000023 -0.000001313 -0.000001872 16 6 -0.000000030 -0.000000961 -0.000001816 17 6 0.000000235 0.000002603 -0.000000575 18 6 -0.000000204 -0.000001575 -0.000000867 19 6 -0.000000011 -0.000000573 -0.000002253 20 6 0.000000325 0.000003110 -0.000001067 21 6 -0.000000281 -0.000002584 0.000003501 22 6 -0.000000294 -0.000003607 -0.000001205 23 6 0.000000255 0.000001523 -0.000001940 24 6 -0.000000068 -0.000000516 -0.000000145 25 6 -0.000000287 0.000000087 0.000005572 26 6 -0.000000119 -0.000001723 0.000000287 27 6 0.000000107 0.000001725 0.000000085 28 6 -0.000000123 -0.000000768 0.000000992 29 6 0.000000133 0.000002706 0.000000702 30 6 -0.000000020 0.000001444 0.000001274 31 6 0.000000496 0.000002573 0.000001681 32 1 -0.000000038 -0.000001747 -0.000003179 33 1 -0.000000255 -0.000001985 0.000001967 34 1 -0.000000323 -0.000003389 0.000000518 35 1 0.000000368 0.000002738 -0.000002984 36 1 0.000000363 0.000002097 -0.000004193 37 1 0.000000311 0.000001054 -0.000005286 38 1 0.000000090 0.000001916 0.000002153 39 1 0.000000342 0.000003839 0.000000063 40 1 -0.000000046 -0.000001813 -0.000002882 41 1 0.000000468 0.000004718 -0.000000854 42 1 -0.000000479 -0.000004051 0.000002637 43 1 -0.000000427 -0.000004966 -0.000001071 44 1 -0.000000155 0.000001216 0.000006763 45 1 -0.000000320 -0.000003451 0.000000040 46 1 0.000000255 0.000002669 -0.000000185 47 1 -0.000000194 -0.000001715 0.000001214 48 1 0.000000375 0.000004443 0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006763 RMS 0.000002026 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 0.000000028 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00233 0.00314 0.00488 0.00541 Eigenvalues --- 0.00727 0.00996 0.01330 0.01395 0.01545 Eigenvalues --- 0.01634 0.01804 0.01911 0.02030 0.02043 Eigenvalues --- 0.02110 0.02120 0.02128 0.02158 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02344 Eigenvalues --- 0.02415 0.02467 0.02806 0.02890 0.03898 Eigenvalues --- 0.04631 0.04956 0.05159 0.05444 0.05628 Eigenvalues --- 0.05667 0.05795 0.06002 0.06627 0.06894 Eigenvalues --- 0.07813 0.07887 0.08382 0.09250 0.12712 Eigenvalues --- 0.14464 0.15273 0.15665 0.15985 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16012 Eigenvalues --- 0.16021 0.16060 0.16112 0.16393 0.17393 Eigenvalues --- 0.17850 0.19044 0.19546 0.21004 0.21987 Eigenvalues --- 0.22456 0.22832 0.23182 0.23541 0.23844 Eigenvalues --- 0.24080 0.24535 0.24570 0.24884 0.24977 Eigenvalues --- 0.25075 0.25490 0.25978 0.26256 0.27168 Eigenvalues --- 0.27434 0.28437 0.29347 0.30236 0.31375 Eigenvalues --- 0.32184 0.33093 0.33481 0.33990 0.34349 Eigenvalues --- 0.34489 0.34560 0.34644 0.34860 0.35238 Eigenvalues --- 0.35344 0.35377 0.35409 0.35532 0.35611 Eigenvalues --- 0.35636 0.35692 0.35920 0.36003 0.36371 Eigenvalues --- 0.36755 0.41298 0.41683 0.42310 0.42430 Eigenvalues --- 0.42681 0.43372 0.45109 0.45357 0.45868 Eigenvalues --- 0.46365 0.46698 0.47021 0.47328 0.47452 Eigenvalues --- 0.48018 0.48384 0.48777 0.49993 0.51008 Eigenvalues --- 0.52263 0.53071 0.54713 0.55122 0.59050 Eigenvalues --- 0.62601 0.64778 1.22175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.74985604D-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= 1.42478560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26728 A6 1.95068 -0.00000 0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89961 -0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11314 0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05735 -0.00000 0.00000 0.00000 0.00000 2.05735 A44 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 -0.00000 0.00000 -0.00000 -0.00000 2.08206 A47 2.19992 -0.00000 0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10408 -0.00000 0.00000 -0.00000 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-3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.384440D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455935 2.590363 2 9 0 -3.561577 -1.046952 1.719173 3 9 0 -6.947931 -0.992629 -1.521500 4 8 0 -0.807800 0.398216 -1.194843 5 7 0 -2.256836 1.996804 0.866954 6 7 0 1.600806 -1.023287 0.196114 7 7 0 -2.030687 2.790711 -0.215267 8 7 0 -3.938347 3.410137 0.846306 9 7 0 8.794327 0.587302 -1.735619 10 6 0 -1.523859 -0.145792 -0.105923 11 6 0 -0.842226 -1.500987 0.250490 12 6 0 -1.428112 0.829448 1.089839 13 6 0 -2.985930 -0.386777 -0.484957 14 6 0 -0.760059 -2.410774 -0.970473 15 6 0 0.517372 -1.309113 0.857997 16 6 0 -3.939321 -0.824078 0.434979 17 6 0 -3.439382 -0.163218 -1.786865 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034889 0.121642 20 6 0 -4.766073 -0.362094 -2.155131 21 6 0 -3.400027 2.371756 1.469688 22 6 0 2.418202 -1.093292 2.365018 23 6 0 -5.660566 -0.795971 -1.188545 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068484 3.618070 -0.172454 26 6 0 5.138325 -0.426435 1.262523 27 6 0 4.131985 -0.414893 -0.932698 28 6 0 6.369664 -0.127668 0.707282 29 6 0 5.358969 -0.116129 -1.500427 30 6 0 6.491020 0.029981 -0.683474 31 6 0 7.755530 0.336212 -1.260684 32 1 0 -1.480881 -1.969966 1.007516 33 1 0 -0.388193 1.150041 1.199661 34 1 0 -1.755132 0.369006 2.022897 35 1 0 -0.120134 -1.965621 -1.733747 36 1 0 -1.752180 -2.572917 -1.399445 37 1 0 -0.343158 -3.381809 -0.694612 38 1 0 -1.067720 1.334347 -1.263666 39 1 0 -2.718093 0.171423 -2.524742 40 1 0 -5.976003 -1.370112 0.872769 41 1 0 -5.106193 -0.186373 -3.168928 42 1 0 -3.783648 1.870494 2.347731 43 1 0 3.092395 -1.056864 3.208857 44 1 0 -3.189178 4.403582 -0.905253 45 1 0 5.064197 -0.543759 2.339114 46 1 0 3.253758 -0.528302 -1.558775 47 1 0 7.242957 -0.014361 1.340702 48 1 0 5.451036 0.005821 -2.574539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429380 0.000000 3 F 8.750134 4.687463 0.000000 4 O 4.497764 4.261841 6.304154 0.000000 5 N 4.899471 3.419514 6.053742 2.984324 0.000000 6 N 2.573565 5.382422 8.719636 3.123591 4.944935 7 N 5.805564 4.562164 6.340284 2.859904 1.361115 8 N 6.986665 4.557356 5.835105 4.799820 2.196682 9 N 9.349198 12.933474 15.822792 9.619202 11.440643 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123788 6.377932 2.386869 3.823047 12 C 3.503008 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116152 6.372168 2.818341 5.004320 15 C 1.755700 4.177102 7.841742 2.980807 4.315715 16 C 5.210296 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620340 18 C 2.543062 6.291497 9.970670 4.342698 5.732600 19 C 6.532946 2.340383 2.347519 4.869799 4.340178 20 C 7.367198 4.114617 2.357874 4.143446 4.581884 21 C 5.764500 3.431604 5.731833 4.208827 1.345646 22 C 1.710367 6.014734 10.140987 5.030338 5.800765 23 C 7.480965 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679322 11.131291 5.174386 6.776419 25 C 6.931895 5.058046 6.174834 4.064902 2.089891 26 C 4.687793 8.733949 12.415674 6.486533 7.792110 27 C 4.985243 8.162280 11.110581 5.013117 7.062016 28 C 6.062704 10.024897 13.530483 7.443832 8.885684 29 C 6.297772 9.529344 12.338091 6.195723 8.250423 30 C 6.763713 10.391689 13.503830 7.325972 9.099297 31 C 8.182423 11.784294 14.765690 8.563808 10.369758 32 H 2.792861 2.384891 6.102438 3.303287 4.044394 33 H 3.169869 3.894487 7.417945 2.544594 2.078348 34 H 3.160427 2.315260 6.432881 3.354421 2.058552 35 H 4.442504 4.960861 6.900042 2.520125 5.199034 36 H 4.846362 3.915133 5.432131 3.124316 5.125777 37 H 3.965021 4.651467 7.072126 3.841187 5.918626 38 H 5.097748 4.559302 6.329153 0.973979 2.528317 39 H 6.397149 4.495188 4.500338 2.338650 3.879223 40 H 6.953988 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599243 4.766019 5.401244 42 H 5.637975 2.992639 5.760305 4.855214 2.130683 43 H 2.443894 6.818695 11.099034 6.059815 6.589664 44 H 7.884476 6.060909 6.605080 4.668809 3.130904 45 H 4.405024 8.662650 12.625255 6.917841 7.887918 46 H 4.927960 7.580417 10.212319 4.181763 6.528933 47 H 6.755946 10.860361 14.509670 8.450675 9.721898 48 H 7.127423 10.038500 12.483597 6.421103 8.672899 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151117 13.294951 0.000000 10 C 3.259564 2.981926 4.402400 10.471786 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661382 2.431656 3.608399 10.608493 1.545997 13 C 4.680508 3.328912 4.134721 11.886440 1.529507 14 C 2.976529 5.407428 6.876423 10.042919 2.541845 15 C 1.301389 4.945003 6.490369 8.878695 2.539504 16 C 5.548851 4.139131 4.254146 12.994202 2.566535 17 C 5.484106 3.630432 4.466701 12.256816 2.548548 18 C 1.377976 6.117401 7.906084 6.863422 4.428364 19 C 6.873101 5.025342 4.696989 14.280726 3.858750 20 C 6.819287 4.602781 4.891163 13.600066 3.841613 21 C 6.177107 2.211265 1.325379 12.734228 3.512920 22 C 2.318875 6.444840 7.936817 7.764959 4.747963 23 C 7.395707 5.194957 4.979759 14.531231 4.325176 24 C 2.452690 6.938219 8.890380 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343231 4.069024 26 C 3.742660 7.995538 9.862986 4.835584 6.807063 27 C 2.837468 6.983489 9.106369 4.835961 5.722284 28 C 4.879081 8.940578 10.899105 3.515387 7.935322 29 C 4.221964 8.044151 10.216741 3.514515 7.022738 30 C 5.079098 8.969968 11.069659 2.592845 8.037583 31 C 6.469244 10.143347 12.273352 1.169492 9.363378 32 H 3.324360 4.945860 5.916978 10.938205 2.137570 33 H 3.112327 2.718751 4.223326 9.656668 2.161821 34 H 4.066687 3.309073 3.924190 11.201125 2.202358 35 H 2.752088 5.345904 7.080551 9.272812 2.816386 36 H 4.023639 5.499851 6.754233 11.014936 2.759758 37 H 3.183554 6.416973 7.837751 10.016545 3.494627 38 H 3.848432 2.036527 4.123274 9.901555 1.933712 39 H 5.242449 3.559055 4.831382 11.546925 2.716156 40 H 7.614866 5.836248 5.196491 15.126064 4.719998 41 H 7.550349 5.200566 5.515510 13.995622 4.713466 42 H 6.480415 3.238616 2.156087 13.286301 3.897753 43 H 3.361932 7.264601 8.658353 7.724193 5.755660 44 H 7.321740 2.102269 2.148522 12.603885 4.910094 45 H 4.100911 8.245055 9.945228 5.638849 7.038400 46 H 2.461076 6.383276 8.545296 5.654534 5.008264 47 H 5.844816 9.812744 11.704408 3.497500 8.886341 48 H 4.853849 8.324539 10.557086 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047423 0.000000 15 C 1.501462 2.900362 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821074 4.502923 17 C 3.561694 3.647741 1.396625 3.591208 4.895332 18 C 3.667859 4.465207 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841726 5.842334 20 C 4.741378 4.805370 2.441106 4.652811 6.155532 21 C 4.798638 2.532084 3.406115 5.983009 5.410081 22 C 3.907407 4.485214 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164311 6.528290 24 C 4.932439 5.641507 7.049991 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687687 8.310161 6.611717 4.721861 27 C 5.227074 6.045967 7.132039 5.283660 4.131784 28 C 7.355679 7.865605 9.434814 7.672053 5.972257 29 C 6.590778 7.325849 8.410813 6.556581 5.516017 30 C 7.549347 8.154534 9.488186 7.656226 6.312984 31 C 8.920781 9.492498 10.793675 8.952397 7.719250 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055708 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769157 3.741905 39 H 3.744028 3.893872 2.131677 3.594076 4.909495 40 H 5.173010 5.056530 3.427959 5.629084 6.493678 41 H 5.621570 5.718152 3.426278 5.354442 7.007222 42 H 4.941383 2.866116 3.708874 6.203371 5.552295 43 H 4.942714 5.336984 7.144181 5.843054 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034376 45 H 6.337544 6.752516 8.532559 6.954212 4.842839 46 H 4.582208 5.547841 6.332994 4.472195 3.733398 47 H 8.292695 8.715640 10.397204 8.667906 6.866067 48 H 7.060906 7.837647 8.700740 6.854973 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785493 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125644 2.427383 0.000000 21 C 3.402177 4.127078 6.925046 4.114158 4.741237 22 C 6.649483 7.239783 1.376703 8.010838 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779528 1.463878 9.287671 9.147625 25 C 4.567276 4.128199 7.414640 5.156693 4.759676 26 C 9.123958 9.107420 2.503356 10.490196 10.477671 27 C 8.196582 7.623551 2.482292 9.483076 8.981790 28 C 10.336069 10.121236 3.772442 11.691518 11.500131 29 C 9.523927 8.803138 3.759314 10.793063 10.149168 30 C 10.524845 9.993381 4.270598 11.838412 11.359649 31 C 11.873966 11.218393 5.693939 13.172098 12.572915 32 H 2.772144 3.861169 4.307452 4.003851 4.835294 33 H 4.134294 4.466960 3.699690 5.457696 5.719004 34 H 2.952222 4.199315 4.727010 4.237124 5.201556 35 H 4.537916 3.777418 4.084501 5.554208 4.932911 36 H 3.347706 2.967052 5.334133 4.131287 3.813444 37 H 4.555256 4.597712 4.284874 5.519658 5.551034 38 H 3.973699 2.853281 4.934938 5.020690 4.165385 39 H 3.352964 1.084760 6.559277 3.870448 2.148366 40 H 2.153575 3.868422 8.680667 1.082753 3.412947 41 H 3.841407 2.165386 8.883590 3.402247 1.083672 42 H 3.308107 4.620540 7.162072 3.951147 5.121072 43 H 7.562647 8.271636 2.221467 8.915857 9.539947 44 H 5.448611 4.657843 8.147896 5.913471 5.173052 45 H 9.206935 9.459353 2.733614 10.582670 10.810432 46 H 7.470135 6.706969 2.674757 8.704421 8.043690 47 H 11.248080 11.131765 4.647516 12.615417 12.512336 48 H 9.895693 8.926843 4.628933 11.105558 10.232330 21 22 23 24 25 21 C 0.000000 22 C 6.830810 0.000000 23 C 4.712826 8.830782 0.000000 24 C 8.028585 2.531804 9.800419 0.000000 25 C 2.088026 7.664165 5.218724 8.242007 0.000000 26 C 8.987561 3.009861 11.079727 1.404598 9.261150 27 C 8.382606 3.777857 9.803302 1.404067 8.287914 28 C 10.113123 4.392558 12.197017 2.426399 10.192308 29 C 9.577639 4.954253 11.044891 2.426748 9.312880 30 C 10.390035 5.209883 12.190091 2.806823 10.223485 31 C 11.663825 6.608801 13.463977 4.230176 11.362839 32 H 4.769410 4.220690 4.865256 5.680620 5.927812 33 H 3.261387 3.777096 6.106423 4.772555 3.893306 34 H 2.650042 4.435322 5.188732 6.037725 4.135321 35 H 6.311302 4.899386 5.688736 4.866805 6.504461 36 H 5.949548 5.809695 4.298546 6.363707 6.447208 37 H 6.865287 4.714208 5.933411 5.295505 7.529832 38 H 3.739933 5.586809 5.063411 5.680979 3.226328 39 H 4.611070 7.203525 3.373340 7.386073 4.187530 40 H 4.581870 8.530306 2.162904 10.014673 5.867547 41 H 5.565230 9.384220 2.144960 9.807359 5.254036 42 H 1.081383 6.873665 4.810208 8.374309 3.149098 43 H 7.545309 1.080707 9.798956 2.938018 8.440658 44 H 3.132591 8.506057 5.763971 8.849602 1.081014 45 H 8.994400 2.702581 11.292853 2.164344 9.474667 46 H 7.864781 4.051359 8.926023 2.148192 7.686679 47 H 10.907947 5.048917 13.172278 3.409713 11.036758 48 H 10.014726 5.899606 11.226377 3.410428 9.560365 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747316 5.237173 6.895188 6.474839 7.219716 34 H 6.980734 6.633866 8.245595 7.953591 8.685528 35 H 6.244847 4.596406 7.173157 5.787541 6.985188 36 H 7.692367 6.284768 8.739674 7.524257 8.673986 37 H 6.527731 5.374586 7.590568 6.620292 7.638483 38 H 6.927985 5.496027 7.831782 6.592592 7.692369 39 H 8.742088 7.057048 9.650014 8.146830 9.392445 40 H 11.161126 10.312302 12.409132 11.648439 12.641550 41 H 11.164477 9.507727 12.112958 10.597568 11.862531 42 H 9.276592 8.868002 10.477284 10.116444 10.869429 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867909 8.764581 10.700652 9.687768 10.624679 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546101 3.311393 0.000000 34 H 10.061594 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513020 1.773172 37 H 8.929326 2.486957 4.912023 4.842225 1.770630 38 H 8.879528 4.030813 2.561973 3.493697 3.465355 39 H 10.550913 4.311969 4.500811 4.652671 3.455723 40 H 14.000648 4.536971 6.138537 4.707768 6.437372 41 H 13.013009 5.810919 6.567351 6.204281 5.485094 42 H 12.187178 4.674189 3.655985 2.544574 6.692950 43 H 6.607744 5.156987 4.584953 5.190196 5.964522 44 H 11.681458 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822016 6.887408 6.744418 46 H 4.593712 5.575038 4.867197 6.222741 3.671464 47 H 2.674480 8.946550 7.720763 9.032052 8.214302 48 H 2.673212 8.048995 7.046306 8.555535 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805304 0.000000 39 H 3.119404 4.649209 2.380427 0.000000 40 H 4.944732 6.183248 5.997474 4.953119 0.000000 41 H 4.480633 6.246564 4.717189 2.499203 4.300363 42 H 6.157280 6.977071 4.550375 5.269084 4.181322 43 H 6.856003 5.696093 6.559567 8.254975 9.369700 44 H 7.140080 8.291956 3.748233 4.555858 6.653067 45 H 8.034756 6.818908 7.355795 9.205032 11.167768 46 H 5.409736 4.671946 4.715053 6.089803 9.581729 47 H 9.745106 8.545838 8.813007 10.686378 13.296538 48 H 7.740611 6.970139 6.780675 8.170959 12.014755 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423567 7.522695 0.000000 44 H 5.465058 4.165554 9.284425 0.000000 45 H 11.571650 9.171317 2.215340 10.154817 0.000000 46 H 8.520463 8.398815 4.799555 8.140147 4.297844 47 H 13.147922 11.231776 4.669472 11.549544 2.454400 48 H 10.575695 10.629447 6.335626 9.837689 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926910328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2097 121. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2394 718. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000283 -0.000004077 -0.000001957 2 9 -0.000000171 -0.000003034 -0.000001929 3 9 0.000000256 0.000001956 -0.000002422 4 8 0.000000140 0.000001821 0.000000694 5 7 -0.000000303 -0.000001534 0.000003106 6 7 0.000000063 -0.000000223 -0.000001215 7 7 -0.000000079 0.000000066 0.000004373 8 7 -0.000000309 -0.000001627 0.000005082 9 7 0.000000130 0.000003292 0.000002437 10 6 -0.000000013 0.000000044 -0.000000265 11 6 -0.000000022 -0.000000509 -0.000002410 12 6 -0.000000264 -0.000001790 0.000001292 13 6 0.000000110 0.000000556 -0.000000913 14 6 0.000000277 0.000001479 -0.000003802 15 6 0.000000068 -0.000001387 -0.000001900 16 6 -0.000000002 -0.000000954 -0.000001820 17 6 0.000000238 0.000002598 -0.000000556 18 6 -0.000000286 -0.000001503 -0.000000854 19 6 -0.000000011 -0.000000577 -0.000002236 20 6 0.000000341 0.000003113 -0.000001066 21 6 -0.000000324 -0.000002661 0.000003401 22 6 -0.000000262 -0.000003723 -0.000001206 23 6 0.000000265 0.000001534 -0.000001962 24 6 -0.000000041 -0.000000508 -0.000000120 25 6 -0.000000343 0.000000113 0.000005566 26 6 -0.000000043 -0.000001695 0.000000271 27 6 0.000000159 0.000001725 0.000000012 28 6 -0.000000107 -0.000000747 0.000000866 29 6 0.000000262 0.000002713 0.000000777 30 6 0.000000002 0.000001456 0.000001251 31 6 0.000000271 0.000002512 0.000001791 32 1 -0.000000039 -0.000001751 -0.000003175 33 1 -0.000000248 -0.000001987 0.000001967 34 1 -0.000000324 -0.000003392 0.000000519 35 1 0.000000369 0.000002742 -0.000002981 36 1 0.000000358 0.000002100 -0.000004195 37 1 0.000000309 0.000001058 -0.000005282 38 1 0.000000094 0.000001917 0.000002169 39 1 0.000000341 0.000003834 0.000000064 40 1 -0.000000047 -0.000001815 -0.000002875 41 1 0.000000465 0.000004718 -0.000000856 42 1 -0.000000473 -0.000004015 0.000002620 43 1 -0.000000413 -0.000004985 -0.000001079 44 1 -0.000000150 0.000001217 0.000006759 45 1 -0.000000336 -0.000003469 0.000000055 46 1 0.000000234 0.000002676 -0.000000184 47 1 -0.000000221 -0.000001723 0.000001199 48 1 0.000000361 0.000004445 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000021 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 Trust test= 0.00D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00233 0.00313 0.00488 0.00540 Eigenvalues --- 0.00728 0.00996 0.01329 0.01394 0.01544 Eigenvalues --- 0.01635 0.01804 0.01912 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02158 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02343 Eigenvalues --- 0.02413 0.02467 0.02810 0.02893 0.03897 Eigenvalues --- 0.04639 0.04957 0.05158 0.05447 0.05628 Eigenvalues --- 0.05667 0.05803 0.06006 0.06633 0.06892 Eigenvalues --- 0.07813 0.07889 0.08381 0.09249 0.12708 Eigenvalues --- 0.14461 0.15271 0.15664 0.15985 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16012 Eigenvalues --- 0.16021 0.16061 0.16112 0.16393 0.17400 Eigenvalues --- 0.17848 0.19042 0.19533 0.21028 0.21987 Eigenvalues --- 0.22454 0.22827 0.23180 0.23544 0.23838 Eigenvalues --- 0.24074 0.24534 0.24566 0.24880 0.24977 Eigenvalues --- 0.25075 0.25489 0.25977 0.26237 0.27171 Eigenvalues --- 0.27445 0.28439 0.29352 0.30235 0.31374 Eigenvalues --- 0.32198 0.33097 0.33457 0.34002 0.34351 Eigenvalues --- 0.34491 0.34560 0.34647 0.34859 0.35238 Eigenvalues --- 0.35343 0.35377 0.35410 0.35532 0.35607 Eigenvalues --- 0.35638 0.35691 0.35918 0.36003 0.36359 Eigenvalues --- 0.36760 0.41314 0.41689 0.42303 0.42443 Eigenvalues --- 0.42704 0.43377 0.45106 0.45345 0.45891 Eigenvalues --- 0.46361 0.46698 0.47018 0.47321 0.47446 Eigenvalues --- 0.48016 0.48395 0.48751 0.50001 0.51029 Eigenvalues --- 0.52262 0.53057 0.54722 0.55124 0.59017 Eigenvalues --- 0.62582 0.64808 1.22220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.57580345D-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= 1.42845781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.229325D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455933 2.590365 2 9 0 -3.561578 -1.046953 1.719173 3 9 0 -6.947930 -0.992631 -1.521503 4 8 0 -0.807800 0.398217 -1.194841 5 7 0 -2.256838 1.996804 0.866954 6 7 0 1.600806 -1.023286 0.196115 7 7 0 -2.030688 2.790712 -0.215267 8 7 0 -3.938348 3.410138 0.846305 9 7 0 8.794327 0.587300 -1.735622 10 6 0 -1.523859 -0.145791 -0.105922 11 6 0 -0.842226 -1.500986 0.250492 12 6 0 -1.428114 0.829449 1.089840 13 6 0 -2.985930 -0.386777 -0.484957 14 6 0 -0.760059 -2.410773 -0.970471 15 6 0 0.517372 -1.309111 0.857998 16 6 0 -3.939321 -0.824078 0.434978 17 6 0 -3.439381 -0.163218 -1.786865 18 6 0 2.690226 -0.895023 1.030100 19 6 0 -5.271881 -1.034890 0.121640 20 6 0 -4.766071 -0.362095 -2.155132 21 6 0 -3.400030 2.371756 1.469688 22 6 0 2.418203 -1.093291 2.365018 23 6 0 -5.660565 -0.795972 -1.188547 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618071 -0.172455 26 6 0 5.138327 -0.426438 1.262522 27 6 0 4.131984 -0.414891 -0.932698 28 6 0 6.369665 -0.127671 0.707281 29 6 0 5.358969 -0.116127 -1.500428 30 6 0 6.491020 0.029980 -0.683475 31 6 0 7.755530 0.336211 -1.260685 32 1 0 -1.480881 -1.969965 1.007518 33 1 0 -0.388195 1.150042 1.199663 34 1 0 -1.755134 0.369007 2.022898 35 1 0 -0.120134 -1.965621 -1.733745 36 1 0 -1.752180 -2.572917 -1.399442 37 1 0 -0.343157 -3.381809 -0.694610 38 1 0 -1.067720 1.334348 -1.263665 39 1 0 -2.718091 0.171423 -2.524741 40 1 0 -5.976003 -1.370114 0.872767 41 1 0 -5.106191 -0.186374 -3.168930 42 1 0 -3.783651 1.870495 2.347731 43 1 0 3.092397 -1.056864 3.208857 44 1 0 -3.189178 4.403583 -0.905253 45 1 0 5.064199 -0.543764 2.339113 46 1 0 3.253756 -0.528298 -1.558774 47 1 0 7.242959 -0.014366 1.340700 48 1 0 5.451035 0.005824 -2.574539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429382 0.000000 3 F 8.750136 4.687463 0.000000 4 O 4.497764 4.261841 6.304154 0.000000 5 N 4.899472 3.419515 6.053742 2.984324 0.000000 6 N 2.573565 5.382423 8.719635 3.123590 4.944936 7 N 5.805564 4.562165 6.340284 2.859904 1.361115 8 N 6.986666 4.557358 5.835107 4.799820 2.196682 9 N 9.349198 12.933475 15.822790 9.619202 11.440645 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503009 2.910088 6.372398 2.406350 1.448855 13 C 4.964630 2.371790 4.139919 2.421653 2.835613 14 C 3.988469 4.116150 6.372167 2.818341 5.004320 15 C 1.755700 4.177103 7.841743 2.980806 4.315716 16 C 5.210297 1.357026 3.592764 3.735872 3.312813 17 C 6.203444 3.617765 3.615005 2.755162 3.620340 18 C 2.543061 6.291498 9.970669 4.342697 5.732602 19 C 6.532947 2.340383 2.347519 4.869799 4.340179 20 C 7.367198 4.114617 2.357874 4.143446 4.581884 21 C 5.764501 3.431605 5.731834 4.208827 1.345646 22 C 1.710367 6.014736 10.140988 5.030337 5.800767 23 C 7.480966 3.594937 1.344189 4.997545 4.859017 24 C 3.975581 7.679323 11.131290 5.174386 6.776421 25 C 6.931896 5.058047 6.174835 4.064902 2.089891 26 C 4.687793 8.733952 12.415674 6.486533 7.792114 27 C 4.985243 8.162280 11.110579 5.013116 7.062016 28 C 6.062704 10.024899 13.530483 7.443832 8.885688 29 C 6.297772 9.529345 12.338089 6.195722 8.250423 30 C 6.763713 10.391690 13.503829 7.325972 9.099299 31 C 8.182423 11.784296 14.765689 8.563807 10.369760 32 H 2.792861 2.384891 6.102438 3.303287 4.044394 33 H 3.169868 3.894487 7.417945 2.544594 2.078348 34 H 3.160429 2.315260 6.432881 3.354421 2.058552 35 H 4.442504 4.960860 6.900040 2.520125 5.199034 36 H 4.846363 3.915131 5.432129 3.124317 5.125777 37 H 3.965021 4.651466 7.072124 3.841187 5.918626 38 H 5.097747 4.559303 6.329153 0.973979 2.528317 39 H 6.397149 4.495188 4.500338 2.338650 3.879223 40 H 6.953990 2.578815 2.611448 5.840575 5.016808 41 H 8.319659 5.198074 2.599243 4.766019 5.401244 42 H 5.637977 2.992641 5.760305 4.855214 2.130683 43 H 2.443894 6.818698 11.099036 6.059815 6.589667 44 H 7.884475 6.060910 6.605082 4.668809 3.130904 45 H 4.405025 8.662653 12.625256 6.917842 7.887923 46 H 4.927960 7.580417 10.212316 4.181760 6.528932 47 H 6.755946 10.860363 14.509670 8.450675 9.721902 48 H 7.127423 10.038500 12.483594 6.421102 8.672899 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620521 11.151119 13.294953 0.000000 10 C 3.259564 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661383 2.431656 3.608399 10.608495 1.545997 13 C 4.680507 3.328912 4.134722 11.886440 1.529507 14 C 2.976529 5.407427 6.876423 10.042918 2.541845 15 C 1.301389 4.945003 6.490369 8.878695 2.539505 16 C 5.548851 4.139131 4.254148 12.994202 2.566535 17 C 5.484105 3.630432 4.466702 12.256815 2.548548 18 C 1.377976 6.117402 7.906085 6.863422 4.428364 19 C 6.873100 5.025343 4.696991 14.280726 3.858750 20 C 6.819286 4.602781 4.891165 13.600064 3.841613 21 C 6.177108 2.211265 1.325379 12.734231 3.512920 22 C 2.318875 6.444841 7.936820 7.764959 4.747964 23 C 7.395706 5.194958 4.979761 14.531230 4.325176 24 C 2.452690 6.938220 8.890382 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343232 4.069024 26 C 3.742660 7.995541 9.862990 4.835584 6.807064 27 C 2.837468 6.983489 9.106369 4.835961 5.722284 28 C 4.879082 8.940581 10.899108 3.515387 7.935324 29 C 4.221964 8.044151 10.216741 3.514515 7.022738 30 C 5.079098 8.969969 11.069661 2.592845 8.037583 31 C 6.469244 10.143349 12.273354 1.169492 9.363379 32 H 3.324360 4.945860 5.916979 10.938205 2.137570 33 H 3.112329 2.718751 4.223326 9.656671 2.161821 34 H 4.066688 3.309073 3.924190 11.201128 2.202358 35 H 2.752088 5.345904 7.080551 9.272811 2.816386 36 H 4.023639 5.499850 6.754233 11.014935 2.759758 37 H 3.183554 6.416972 7.837752 10.016544 3.494627 38 H 3.848431 2.036527 4.123274 9.901555 1.933712 39 H 5.242448 3.559055 4.831382 11.546923 2.716156 40 H 7.614866 5.836248 5.196493 15.126064 4.719998 41 H 7.550348 5.200566 5.515511 13.995619 4.713466 42 H 6.480416 3.238616 2.156087 13.286304 3.897753 43 H 3.361932 7.264603 8.658356 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603885 4.910094 45 H 4.100911 8.245059 9.945233 5.638849 7.038401 46 H 2.461076 6.383274 8.545294 5.654534 5.008263 47 H 5.844816 9.812747 11.704413 3.497500 8.886343 48 H 4.853849 8.324538 10.557085 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501462 2.900363 3.863594 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821072 4.502924 17 C 3.561693 3.647741 1.396625 3.591207 4.895331 18 C 3.667859 4.465209 5.896817 4.266644 2.218643 19 C 4.455973 4.380379 2.452261 4.841724 5.842335 20 C 4.741378 4.805370 2.441106 4.652810 6.155532 21 C 4.798638 2.532084 3.406115 5.983009 5.410082 22 C 3.907408 4.485216 6.150299 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164310 6.528290 24 C 4.932439 5.641510 7.049991 5.295447 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687691 8.310162 6.611717 4.721861 27 C 5.227074 6.045968 7.132038 5.283660 4.131784 28 C 7.355680 7.865608 9.434815 7.672052 5.972257 29 C 6.590778 7.325851 8.410812 6.556581 5.516017 30 C 7.549347 8.154537 9.488186 7.656225 6.312984 31 C 8.920782 9.492500 10.793675 8.952396 7.719250 32 H 1.095860 2.801121 2.645588 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055709 35 H 2.162059 4.182805 3.502143 1.090987 2.748555 36 H 2.167795 4.228196 2.671634 1.092982 3.441528 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769157 3.741904 39 H 3.744028 3.893872 2.131677 3.594076 4.909495 40 H 5.173009 5.056530 3.427959 5.629082 6.493679 41 H 5.621570 5.718152 3.426278 5.354441 7.007222 42 H 4.941384 2.866116 3.708875 6.203372 5.552297 43 H 4.942714 5.336987 7.144182 5.843053 3.495843 44 H 6.458163 4.456027 4.813056 7.234661 7.034376 45 H 6.337544 6.752520 8.532561 6.954211 4.842839 46 H 4.582208 5.547841 6.332993 4.472195 3.733397 47 H 8.292695 8.715644 10.397205 8.667905 6.866067 48 H 7.060906 7.837647 8.700739 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656583 6.785492 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125644 2.427383 0.000000 21 C 3.402178 4.127078 6.925048 4.114159 4.741237 22 C 6.649485 7.239783 1.376703 8.010840 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941666 7.779527 1.463878 9.287672 9.147624 25 C 4.567277 4.128199 7.414641 5.156694 4.759677 26 C 9.123960 9.107420 2.503356 10.490198 10.477671 27 C 8.196581 7.623549 2.482292 9.483075 8.981788 28 C 10.336070 10.121236 3.772442 11.691519 11.500130 29 C 9.523927 8.803136 3.759314 10.793062 10.149166 30 C 10.524845 9.993380 4.270598 11.838412 11.359648 31 C 11.873967 11.218392 5.693939 13.172098 12.572914 32 H 2.772145 3.861170 4.307451 4.003851 4.835295 33 H 4.134294 4.466960 3.699692 5.457696 5.719004 34 H 2.952222 4.199314 4.727012 4.237123 5.201556 35 H 4.537915 3.777417 4.084500 5.554207 4.932909 36 H 3.347705 2.967051 5.334133 4.131285 3.813443 37 H 4.555255 4.597711 4.284873 5.519656 5.551033 38 H 3.973699 2.853282 4.934937 5.020690 4.165385 39 H 3.352964 1.084760 6.559276 3.870448 2.148366 40 H 2.153575 3.868422 8.680667 1.082753 3.412947 41 H 3.841406 2.165386 8.883589 3.402247 1.083672 42 H 3.308108 4.620540 7.162075 3.951148 5.121072 43 H 7.562649 8.271636 2.221467 8.915859 9.539948 44 H 5.448612 4.657844 8.147896 5.913472 5.173053 45 H 9.206937 9.459354 2.733614 10.582672 10.810433 46 H 7.470134 6.706966 2.674757 8.704420 8.043687 47 H 11.248082 11.131765 4.647516 12.615419 12.512336 48 H 9.895692 8.926841 4.628933 11.105557 10.232327 21 22 23 24 25 21 C 0.000000 22 C 6.830813 0.000000 23 C 4.712827 8.830783 0.000000 24 C 8.028588 2.531804 9.800419 0.000000 25 C 2.088026 7.664167 5.218725 8.242008 0.000000 26 C 8.987565 3.009861 11.079727 1.404599 9.261154 27 C 8.382606 3.777857 9.803300 1.404067 8.287913 28 C 10.113127 4.392558 12.197017 2.426399 10.192311 29 C 9.577640 4.954253 11.044889 2.426748 9.312879 30 C 10.390037 5.209883 12.190090 2.806823 10.223486 31 C 11.663828 6.608801 13.463975 4.230176 11.362841 32 H 4.769410 4.220690 4.865256 5.680620 5.927813 33 H 3.261387 3.777098 6.106423 4.772557 3.893306 34 H 2.650042 4.435325 5.188732 6.037728 4.135321 35 H 6.311302 4.899385 5.688734 4.866805 6.504461 36 H 5.949547 5.809695 4.298545 6.363707 6.447208 37 H 6.865287 4.714207 5.933409 5.295504 7.529832 38 H 3.739933 5.586809 5.063411 5.680978 3.226328 39 H 4.611070 7.203525 3.373339 7.386072 4.187530 40 H 4.581871 8.530308 2.162904 10.014673 5.867549 41 H 5.565230 9.384220 2.144960 9.807358 5.254037 42 H 1.081383 6.873669 4.810209 8.374312 3.149098 43 H 7.545313 1.080707 9.798958 2.938018 8.440661 44 H 3.132591 8.506058 5.763973 8.849603 1.081014 45 H 8.994405 2.702581 11.292854 2.164344 9.474671 46 H 7.864780 4.051359 8.926021 2.148192 7.686676 47 H 10.907952 5.048918 13.172278 3.409713 11.036762 48 H 10.014726 5.899606 11.226375 3.410428 9.560364 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747320 5.237175 6.895192 6.474841 7.219719 34 H 6.980739 6.633868 8.245599 7.953593 8.685531 35 H 6.244846 4.596406 7.173156 5.787541 6.985187 36 H 7.692367 6.284768 8.739673 7.524257 8.673985 37 H 6.527729 5.374586 7.590567 6.620291 7.638482 38 H 6.927986 5.496025 7.831783 6.592591 7.692369 39 H 8.742088 7.057046 9.650013 8.146827 9.392443 40 H 11.161127 10.312301 12.409133 11.648438 12.641551 41 H 11.164476 9.507725 12.112957 10.597566 11.862529 42 H 9.276597 8.868003 10.477288 10.116446 10.869432 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867912 8.764580 10.700655 9.687767 10.624680 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145975 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546104 3.311393 0.000000 34 H 10.061597 2.564566 1.776585 0.000000 35 H 8.218777 3.060420 4.287668 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513019 1.773172 37 H 8.929325 2.486957 4.912023 4.842226 1.770630 38 H 8.879528 4.030813 2.561973 3.493697 3.465355 39 H 10.550911 4.311970 4.500811 4.652671 3.455722 40 H 14.000648 4.536971 6.138537 4.707768 6.437370 41 H 13.013007 5.810919 6.567351 6.204281 5.485092 42 H 12.187181 4.674189 3.655985 2.544574 6.692950 43 H 6.607744 5.156987 4.584955 5.190199 5.964521 44 H 11.681459 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822021 6.887413 6.744417 46 H 4.593712 5.575038 4.867197 6.222742 3.671464 47 H 2.674480 8.946550 7.720767 9.032057 8.214301 48 H 2.673212 8.048995 7.046307 8.555536 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969086 4.805304 0.000000 39 H 3.119405 4.649209 2.380427 0.000000 40 H 4.944730 6.183247 5.997474 4.953119 0.000000 41 H 4.480633 6.246563 4.717190 2.499203 4.300363 42 H 6.157279 6.977071 4.550375 5.269084 4.181324 43 H 6.856002 5.696092 6.559567 8.254975 9.369703 44 H 7.140080 8.291956 3.748233 4.555858 6.653069 45 H 8.034755 6.818906 7.355796 9.205032 11.167770 46 H 5.409737 4.671948 4.715050 6.089800 9.581728 47 H 9.745105 8.545836 8.813009 10.686378 13.296539 48 H 7.740611 6.970140 6.780673 8.170956 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522699 0.000000 44 H 5.465059 4.165554 9.284426 0.000000 45 H 11.571651 9.171323 2.215340 10.154821 0.000000 46 H 8.520460 8.398814 4.799555 8.140144 4.297844 47 H 13.147922 11.231782 4.669473 11.549548 2.454400 48 H 10.575692 10.629447 6.335626 9.837686 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8925933914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1294. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2279 1730. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000264 -0.000004182 -0.000001992 2 9 -0.000000196 -0.000003018 -0.000002004 3 9 0.000000260 0.000001959 -0.000002426 4 8 0.000000146 0.000001839 0.000000692 5 7 -0.000000326 -0.000001589 0.000003052 6 7 0.000000135 -0.000000237 -0.000001221 7 7 -0.000000117 0.000000164 0.000004377 8 7 -0.000000356 -0.000001671 0.000005031 9 7 0.000000184 0.000003307 0.000002414 10 6 0.000000009 0.000000035 -0.000000277 11 6 -0.000000024 -0.000000473 -0.000002388 12 6 -0.000000247 -0.000001834 0.000001285 13 6 0.000000085 0.000000555 -0.000000875 14 6 0.000000292 0.000001466 -0.000003795 15 6 -0.000000059 -0.000001343 -0.000001845 16 6 -0.000000019 -0.000000977 -0.000001729 17 6 0.000000260 0.000002612 -0.000000584 18 6 -0.000000150 -0.000001552 -0.000000851 19 6 0.000000032 -0.000000570 -0.000002226 20 6 0.000000330 0.000003116 -0.000001094 21 6 -0.000000289 -0.000002602 0.000003513 22 6 -0.000000288 -0.000003622 -0.000001250 23 6 0.000000230 0.000001517 -0.000001933 24 6 -0.000000040 -0.000000513 -0.000000137 25 6 -0.000000263 0.000000097 0.000005540 26 6 -0.000000177 -0.000001732 0.000000241 27 6 0.000000141 0.000001730 0.000000125 28 6 -0.000000105 -0.000000767 0.000000895 29 6 0.000000225 0.000002727 0.000000770 30 6 0.000000031 0.000001462 0.000001209 31 6 0.000000235 0.000002504 0.000001807 32 1 -0.000000033 -0.000001749 -0.000003176 33 1 -0.000000245 -0.000001982 0.000001968 34 1 -0.000000328 -0.000003402 0.000000520 35 1 0.000000373 0.000002745 -0.000002989 36 1 0.000000358 0.000002099 -0.000004193 37 1 0.000000312 0.000001055 -0.000005284 38 1 0.000000087 0.000001925 0.000002163 39 1 0.000000345 0.000003838 0.000000060 40 1 -0.000000048 -0.000001812 -0.000002885 41 1 0.000000463 0.000004718 -0.000000859 42 1 -0.000000475 -0.000004030 0.000002618 43 1 -0.000000428 -0.000004967 -0.000001083 44 1 -0.000000154 0.000001214 0.000006767 45 1 -0.000000322 -0.000003450 0.000000043 46 1 0.000000250 0.000002666 -0.000000189 47 1 -0.000000198 -0.000001710 0.000001216 48 1 0.000000368 0.000004436 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000013 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 Trust test= 0.00D+00 RLast= 5.96D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00234 0.00312 0.00488 0.00542 Eigenvalues --- 0.00727 0.00995 0.01330 0.01394 0.01544 Eigenvalues --- 0.01635 0.01804 0.01912 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02158 0.02171 Eigenvalues --- 0.02174 0.02194 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02343 Eigenvalues --- 0.02414 0.02467 0.02807 0.02894 0.03898 Eigenvalues --- 0.04650 0.04957 0.05159 0.05449 0.05628 Eigenvalues --- 0.05667 0.05811 0.06009 0.06635 0.06898 Eigenvalues --- 0.07816 0.07894 0.08382 0.09248 0.12709 Eigenvalues --- 0.14462 0.15271 0.15663 0.15985 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16012 Eigenvalues --- 0.16021 0.16061 0.16110 0.16393 0.17399 Eigenvalues --- 0.17853 0.19046 0.19550 0.21017 0.21988 Eigenvalues --- 0.22455 0.22827 0.23179 0.23547 0.23841 Eigenvalues --- 0.24075 0.24535 0.24564 0.24881 0.24977 Eigenvalues --- 0.25079 0.25493 0.25979 0.26238 0.27170 Eigenvalues --- 0.27444 0.28448 0.29357 0.30237 0.31383 Eigenvalues --- 0.32224 0.33099 0.33422 0.34019 0.34353 Eigenvalues --- 0.34492 0.34559 0.34649 0.34859 0.35237 Eigenvalues --- 0.35342 0.35378 0.35411 0.35532 0.35603 Eigenvalues --- 0.35640 0.35690 0.35921 0.36005 0.36339 Eigenvalues --- 0.36770 0.41318 0.41681 0.42306 0.42438 Eigenvalues --- 0.42702 0.43372 0.45111 0.45355 0.45919 Eigenvalues --- 0.46355 0.46698 0.47013 0.47298 0.47444 Eigenvalues --- 0.48017 0.48399 0.48719 0.50014 0.51049 Eigenvalues --- 0.52274 0.53047 0.54731 0.55125 0.59046 Eigenvalues --- 0.62550 0.64809 1.22212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.95688615D-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= 1.41995826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 -0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 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-0.00000 0.00000 -0.00000 -0.00000 -0.00259 D103 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D105 -3.13931 -0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.069539D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455934 2.590363 2 9 0 -3.561577 -1.046953 1.719173 3 9 0 -6.947931 -0.992629 -1.521502 4 8 0 -0.807801 0.398218 -1.194842 5 7 0 -2.256837 1.996804 0.866955 6 7 0 1.600807 -1.023287 0.196113 7 7 0 -2.030688 2.790712 -0.215265 8 7 0 -3.938348 3.410136 0.846309 9 7 0 8.794329 0.587299 -1.735620 10 6 0 -1.523859 -0.145791 -0.105923 11 6 0 -0.842226 -1.500986 0.250489 12 6 0 -1.428113 0.829448 1.089840 13 6 0 -2.985930 -0.386777 -0.484957 14 6 0 -0.760059 -2.410772 -0.970474 15 6 0 0.517372 -1.309112 0.857997 16 6 0 -3.939321 -0.824078 0.434978 17 6 0 -3.439382 -0.163217 -1.786865 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121641 20 6 0 -4.766072 -0.362094 -2.155132 21 6 0 -3.400028 2.371755 1.469690 22 6 0 2.418202 -1.093290 2.365017 23 6 0 -5.660566 -0.795971 -1.188546 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068486 3.618071 -0.172451 26 6 0 5.138325 -0.426431 1.262523 27 6 0 4.131986 -0.414898 -0.932699 28 6 0 6.369664 -0.127664 0.707282 29 6 0 5.358971 -0.116135 -1.500428 30 6 0 6.491020 0.029979 -0.683474 31 6 0 7.755531 0.336210 -1.260684 32 1 0 -1.480881 -1.969966 1.007515 33 1 0 -0.388194 1.150041 1.199662 34 1 0 -1.755133 0.369005 2.022897 35 1 0 -0.120134 -1.965619 -1.733748 36 1 0 -1.752179 -2.572916 -1.399446 37 1 0 -0.343157 -3.381808 -0.694614 38 1 0 -1.067721 1.334348 -1.263665 39 1 0 -2.718092 0.171424 -2.524742 40 1 0 -5.976003 -1.370113 0.872767 41 1 0 -5.106193 -0.186372 -3.168929 42 1 0 -3.783649 1.870492 2.347733 43 1 0 3.092395 -1.056863 3.208857 44 1 0 -3.189179 4.403583 -0.905250 45 1 0 5.064196 -0.543750 2.339114 46 1 0 3.253760 -0.528310 -1.558776 47 1 0 7.242956 -0.014354 1.340703 48 1 0 5.451039 0.005811 -2.574540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429381 0.000000 3 F 8.750134 4.687463 0.000000 4 O 4.497764 4.261841 6.304154 0.000000 5 N 4.899470 3.419513 6.053742 2.984325 0.000000 6 N 2.573566 5.382423 8.719636 3.123591 4.944936 7 N 5.805563 4.562164 6.340284 2.859904 1.361115 8 N 6.986664 4.557355 5.835106 4.799820 2.196682 9 N 9.349198 12.933475 15.822792 9.619203 11.440646 10 C 3.769815 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123788 6.377932 2.386869 3.823047 12 C 3.503007 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988469 4.116152 6.372168 2.818341 5.004320 15 C 1.755700 4.177102 7.841743 2.980807 4.315715 16 C 5.210296 1.357026 3.592764 3.735872 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620340 18 C 2.543061 6.291498 9.970669 4.342698 5.732601 19 C 6.532946 2.340383 2.347519 4.869799 4.340178 20 C 7.367198 4.114617 2.357874 4.143446 4.581885 21 C 5.764499 3.431603 5.731834 4.208827 1.345646 22 C 1.710367 6.014734 10.140987 5.030337 5.800764 23 C 7.480965 3.594937 1.344189 4.997545 4.859017 24 C 3.975581 7.679322 11.131291 5.174387 6.776420 25 C 6.931894 5.058045 6.174835 4.064902 2.089891 26 C 4.687793 8.733950 12.415673 6.486532 7.792109 27 C 4.985243 8.162281 11.110582 5.013120 7.062020 28 C 6.062704 10.024897 13.530483 7.443832 8.885684 29 C 6.297772 9.529346 12.338092 6.195725 8.250427 30 C 6.763713 10.391690 13.503830 7.325973 9.099299 31 C 8.182424 11.784295 14.765691 8.563809 10.369761 32 H 2.792861 2.384891 6.102438 3.303288 4.044394 33 H 3.169868 3.894487 7.417945 2.544594 2.078348 34 H 3.160426 2.315260 6.432882 3.354421 2.058552 35 H 4.442504 4.960861 6.900041 2.520125 5.199034 36 H 4.846363 3.915133 5.432130 3.124316 5.125777 37 H 3.965022 4.651467 7.072125 3.841187 5.918626 38 H 5.097747 4.559302 6.329153 0.973979 2.528318 39 H 6.397149 4.495188 4.500338 2.338650 3.879224 40 H 6.953988 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599243 4.766019 5.401245 42 H 5.637974 2.992639 5.760306 4.855214 2.130683 43 H 2.443893 6.818696 11.099034 6.059815 6.589664 44 H 7.884474 6.060909 6.605081 4.668809 3.130904 45 H 4.405025 8.662650 12.625254 6.917839 7.887914 46 H 4.927960 7.580419 10.212320 4.181767 6.528940 47 H 6.755946 10.860361 14.509669 8.450673 9.721896 48 H 7.127423 10.038502 12.483598 6.421107 8.672906 6 7 8 9 10 6 N 0.000000 7 N 5.282383 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620521 11.151121 13.294955 0.000000 10 C 3.259565 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661383 2.431656 3.608398 10.608495 1.545997 13 C 4.680508 3.328912 4.134721 11.886441 1.529507 14 C 2.976529 5.407428 6.876423 10.042918 2.541845 15 C 1.301390 4.945003 6.490369 8.878695 2.539505 16 C 5.548852 4.139130 4.254146 12.994203 2.566535 17 C 5.484106 3.630433 4.466702 12.256817 2.548548 18 C 1.377976 6.117401 7.906084 6.863422 4.428364 19 C 6.873101 5.025342 4.696990 14.280727 3.858750 20 C 6.819287 4.602781 4.891165 13.600067 3.841613 21 C 6.177107 2.211265 1.325379 12.734231 3.512920 22 C 2.318875 6.444839 7.936817 7.764959 4.747963 23 C 7.395707 5.194957 4.979760 14.531231 4.325176 24 C 2.452690 6.938220 8.890382 5.399667 5.567482 25 C 6.593962 1.327923 1.355644 12.343234 4.069024 26 C 3.742660 7.995537 9.862985 4.835584 6.807062 27 C 2.837468 6.983495 9.106374 4.835961 5.722287 28 C 4.879081 8.940577 10.899104 3.515387 7.935322 29 C 4.221964 8.044157 10.216746 3.514515 7.022740 30 C 5.079098 8.969971 11.069662 2.592845 8.037584 31 C 6.469244 10.143350 12.273355 1.169492 9.363379 32 H 3.324360 4.945860 5.916978 10.938205 2.137570 33 H 3.112328 2.718751 4.223326 9.656670 2.161821 34 H 4.066687 3.309073 3.924190 11.201126 2.202358 35 H 2.752088 5.345904 7.080551 9.272811 2.816386 36 H 4.023639 5.499851 6.754233 11.014935 2.759758 37 H 3.183553 6.416973 7.837751 10.016544 3.494627 38 H 3.848433 2.036527 4.123274 9.901557 1.933712 39 H 5.242449 3.559056 4.831383 11.546926 2.716156 40 H 7.614866 5.836248 5.196491 15.126065 4.719998 41 H 7.550349 5.200566 5.515512 13.995622 4.713466 42 H 6.480416 3.238616 2.156087 13.286304 3.897753 43 H 3.361932 7.264600 8.658352 7.724193 5.755660 44 H 7.321741 2.102269 2.148522 12.603888 4.910094 45 H 4.100911 8.245051 9.945224 5.638849 7.038398 46 H 2.461075 6.383284 8.545303 5.654534 5.008268 47 H 5.844816 9.812741 11.704406 3.497500 8.886340 48 H 4.853849 8.324547 10.557093 3.495641 7.400422 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047423 0.000000 15 C 1.501462 2.900363 3.863594 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821074 4.502924 17 C 3.561693 3.647741 1.396625 3.591207 4.895332 18 C 3.667859 4.465208 5.896817 4.266644 2.218643 19 C 4.455973 4.380379 2.452261 4.841725 5.842335 20 C 4.741378 4.805370 2.441106 4.652810 6.155532 21 C 4.798638 2.532084 3.406115 5.983009 5.410081 22 C 3.907408 4.485214 6.150298 4.791931 2.435333 23 C 5.077821 5.074119 2.795738 5.164311 6.528290 24 C 4.932439 5.641509 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687687 8.310161 6.611718 4.721861 27 C 5.227074 6.045971 7.132040 5.283658 4.131784 28 C 7.355680 7.865605 9.434814 7.672053 5.972257 29 C 6.590779 7.325853 8.410814 6.556580 5.516017 30 C 7.549347 8.154536 9.488186 7.656225 6.312984 31 C 8.920782 9.492500 10.793676 8.952396 7.719250 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055708 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441528 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222210 2.433884 2.692245 3.769157 3.741905 39 H 3.744027 3.893872 2.131677 3.594076 4.909495 40 H 5.173010 5.056530 3.427959 5.629084 6.493679 41 H 5.621570 5.718153 3.426278 5.354441 7.007222 42 H 4.941383 2.866116 3.708875 6.203371 5.552295 43 H 4.942714 5.336984 7.144181 5.843054 3.495843 44 H 6.458163 4.456027 4.813056 7.234661 7.034377 45 H 6.337544 6.752513 8.532558 6.954214 4.842839 46 H 4.582208 5.547847 6.332997 4.472192 3.733397 47 H 8.292695 8.715639 10.397203 8.667906 6.866067 48 H 7.060907 7.837651 8.700742 6.854971 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656582 6.785493 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125644 2.427383 0.000000 21 C 3.402177 4.127079 6.925047 4.114158 4.741238 22 C 6.649484 7.239783 1.376703 8.010838 8.519401 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941666 7.779528 1.463878 9.287672 9.147625 25 C 4.567276 4.128199 7.414641 5.156693 4.759677 26 C 9.123958 9.107420 2.503356 10.490196 10.477671 27 C 8.196583 7.623552 2.482292 9.483077 8.981791 28 C 10.336069 10.121236 3.772442 11.691519 11.500130 29 C 9.523929 8.803140 3.759314 10.793064 10.149169 30 C 10.524845 9.993382 4.270598 11.838412 11.359649 31 C 11.873967 11.218393 5.693939 13.172099 12.572916 32 H 2.772145 3.861169 4.307451 4.003851 4.835294 33 H 4.134294 4.466960 3.699690 5.457696 5.719004 34 H 2.952222 4.199315 4.727010 4.237124 5.201557 35 H 4.537916 3.777417 4.084501 5.554208 4.932911 36 H 3.347706 2.967052 5.334133 4.131287 3.813443 37 H 4.555256 4.597711 4.284874 5.519657 5.551033 38 H 3.973699 2.853282 4.934938 5.020690 4.165385 39 H 3.352964 1.084760 6.559277 3.870448 2.148366 40 H 2.153575 3.868422 8.680667 1.082753 3.412947 41 H 3.841406 2.165386 8.883589 3.402247 1.083672 42 H 3.308107 4.620541 7.162073 3.951147 5.121073 43 H 7.562647 8.271635 2.221467 8.915857 9.539947 44 H 5.448611 4.657844 8.147896 5.913471 5.173053 45 H 9.206934 9.459352 2.733614 10.582669 10.810431 46 H 7.470137 6.706971 2.674757 8.704423 8.043692 47 H 11.248080 11.131764 4.647516 12.615417 12.512335 48 H 9.895695 8.926845 4.628933 11.105560 10.232332 21 22 23 24 25 21 C 0.000000 22 C 6.830809 0.000000 23 C 4.712827 8.830782 0.000000 24 C 8.028586 2.531804 9.800419 0.000000 25 C 2.088026 7.664164 5.218725 8.242009 0.000000 26 C 8.987560 3.009861 11.079726 1.404599 9.261149 27 C 8.382610 3.777857 9.803303 1.404067 8.287919 28 C 10.113123 4.392558 12.197017 2.426399 10.192307 29 C 9.577644 4.954253 11.044892 2.426748 9.312886 30 C 10.390037 5.209883 12.190091 2.806823 10.223488 31 C 11.663828 6.608801 13.463977 4.230176 11.362843 32 H 4.769410 4.220690 4.865256 5.680620 5.927812 33 H 3.261387 3.777095 6.106423 4.772556 3.893306 34 H 2.650043 4.435322 5.188733 6.037726 4.135321 35 H 6.311302 4.899386 5.688735 4.866805 6.504461 36 H 5.949548 5.809695 4.298546 6.363707 6.447208 37 H 6.865286 4.714208 5.933410 5.295504 7.529832 38 H 3.739934 5.586808 5.063411 5.680980 3.226328 39 H 4.611071 7.203525 3.373339 7.386073 4.187531 40 H 4.581870 8.530306 2.162904 10.014673 5.867547 41 H 5.565231 9.384220 2.144960 9.807359 5.254037 42 H 1.081383 6.873665 4.810209 8.374311 3.149098 43 H 7.545309 1.080707 9.798956 2.938017 8.440658 44 H 3.132591 8.506056 5.763972 8.849603 1.081014 45 H 8.994396 2.702582 11.292852 2.164344 9.474662 46 H 7.864787 4.051359 8.926024 2.148192 7.686687 47 H 10.907945 5.048918 13.172277 3.409713 11.036755 48 H 10.014733 5.899606 11.226379 3.410428 9.560374 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747315 5.237177 6.895188 6.474843 7.219718 34 H 6.980734 6.633869 8.245595 7.953594 8.685529 35 H 6.244848 4.596405 7.173157 5.787540 6.985187 36 H 7.692368 6.284767 8.739674 7.524256 8.673985 37 H 6.527732 5.374583 7.590569 6.620289 7.638481 38 H 6.927984 5.496031 7.831782 6.592596 7.692370 39 H 8.742088 7.057050 9.650013 8.146831 9.392445 40 H 11.161126 10.312303 12.409132 11.648440 12.641551 41 H 11.164476 9.507728 12.112958 10.597569 11.862531 42 H 9.276592 8.868005 10.477283 10.116448 10.869431 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867908 8.764587 10.700652 9.687774 10.624682 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145975 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546103 3.311393 0.000000 34 H 10.061595 2.564566 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715514 0.000000 36 H 9.943783 2.496119 4.740910 4.513019 1.773173 37 H 8.929324 2.486957 4.912022 4.842225 1.770630 38 H 8.879530 4.030813 2.561973 3.493697 3.465355 39 H 10.550914 4.311969 4.500811 4.652672 3.455722 40 H 14.000649 4.536971 6.138537 4.707768 6.437372 41 H 13.013010 5.810918 6.567351 6.204281 5.485093 42 H 12.187180 4.674189 3.655985 2.544574 6.692950 43 H 6.607744 5.156987 4.584953 5.190195 5.964522 44 H 11.681461 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829735 5.822013 6.887406 6.744419 46 H 4.593712 5.575037 4.867204 6.222745 3.671461 47 H 2.674480 8.946550 7.720761 9.032051 8.214302 48 H 2.673212 8.048995 7.046311 8.555539 5.969206 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805304 0.000000 39 H 3.119404 4.649209 2.380427 0.000000 40 H 4.944732 6.183248 5.997474 4.953119 0.000000 41 H 4.480633 6.246563 4.717189 2.499203 4.300363 42 H 6.157280 6.977071 4.550375 5.269085 4.181323 43 H 6.856003 5.696093 6.559566 8.254975 9.369701 44 H 7.140080 8.291956 3.748233 4.555859 6.653067 45 H 8.034757 6.818911 7.355792 9.205030 11.167768 46 H 5.409734 4.671941 4.715059 6.089806 9.581730 47 H 9.745107 8.545839 8.813006 10.686377 13.296538 48 H 7.740609 6.970135 6.780680 8.170961 12.014756 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423567 7.522694 0.000000 44 H 5.465059 4.165554 9.284424 0.000000 45 H 11.571649 9.171314 2.215340 10.154812 0.000000 46 H 8.520465 8.398820 4.799555 8.140156 4.297844 47 H 13.147921 11.231775 4.669473 11.549542 2.454400 48 H 10.575697 10.629453 6.335626 9.837698 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926218958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1297 814. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000360 -0.000004087 -0.000002130 2 9 -0.000000198 -0.000003010 -0.000002055 3 9 0.000000268 0.000001961 -0.000002427 4 8 0.000000128 0.000001827 0.000000699 5 7 -0.000000226 -0.000001527 0.000003042 6 7 -0.000000157 -0.000000277 -0.000001167 7 7 -0.000000197 0.000000221 0.000004313 8 7 -0.000000349 -0.000001595 0.000005082 9 7 0.000000269 0.000003327 0.000002370 10 6 0.000000040 0.000000011 -0.000000253 11 6 0.000000151 -0.000000495 -0.000002262 12 6 -0.000000182 -0.000001908 0.000001315 13 6 0.000000078 0.000000551 -0.000000859 14 6 0.000000289 0.000001490 -0.000003781 15 6 -0.000000105 -0.000001402 -0.000001893 16 6 -0.000000028 -0.000000987 -0.000001692 17 6 0.000000288 0.000002618 -0.000000573 18 6 0.000000027 -0.000001443 -0.000000912 19 6 0.000000060 -0.000000559 -0.000002247 20 6 0.000000308 0.000003117 -0.000001116 21 6 -0.000000437 -0.000002648 0.000003495 22 6 -0.000000280 -0.000003718 -0.000001170 23 6 0.000000207 0.000001503 -0.000001893 24 6 0.000000006 -0.000000492 -0.000000194 25 6 -0.000000167 0.000000001 0.000005527 26 6 -0.000000179 -0.000001723 0.000000227 27 6 0.000000187 0.000001725 0.000000121 28 6 -0.000000094 -0.000000744 0.000000815 29 6 0.000000287 0.000002717 0.000000849 30 6 0.000000179 0.000001505 0.000001100 31 6 -0.000000115 0.000002417 0.000001978 32 1 -0.000000013 -0.000001729 -0.000003222 33 1 -0.000000287 -0.000001973 0.000001966 34 1 -0.000000332 -0.000003373 0.000000506 35 1 0.000000359 0.000002728 -0.000002987 36 1 0.000000358 0.000002095 -0.000004205 37 1 0.000000301 0.000001067 -0.000005299 38 1 0.000000096 0.000001926 0.000002163 39 1 0.000000351 0.000003840 0.000000054 40 1 -0.000000046 -0.000001812 -0.000002890 41 1 0.000000460 0.000004720 -0.000000871 42 1 -0.000000481 -0.000004029 0.000002637 43 1 -0.000000359 -0.000004980 -0.000001026 44 1 -0.000000163 0.000001212 0.000006776 45 1 -0.000000322 -0.000003465 0.000000060 46 1 0.000000246 0.000002678 -0.000000192 47 1 -0.000000216 -0.000001723 0.000001219 48 1 0.000000350 0.000004440 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000027 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 Trust test= 0.00D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00143 0.00232 0.00313 0.00487 0.00540 Eigenvalues --- 0.00727 0.00995 0.01330 0.01394 0.01544 Eigenvalues --- 0.01635 0.01804 0.01913 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02158 0.02171 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02342 Eigenvalues --- 0.02413 0.02467 0.02811 0.02898 0.03897 Eigenvalues --- 0.04656 0.04957 0.05160 0.05451 0.05628 Eigenvalues --- 0.05667 0.05819 0.06011 0.06641 0.06893 Eigenvalues --- 0.07819 0.07896 0.08385 0.09250 0.12707 Eigenvalues --- 0.14458 0.15268 0.15666 0.15985 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16021 0.16062 0.16109 0.16393 0.17405 Eigenvalues --- 0.17852 0.19046 0.19529 0.21013 0.21988 Eigenvalues --- 0.22451 0.22830 0.23179 0.23546 0.23834 Eigenvalues --- 0.24078 0.24527 0.24565 0.24883 0.24977 Eigenvalues --- 0.25083 0.25499 0.25979 0.26262 0.27172 Eigenvalues --- 0.27428 0.28447 0.29365 0.30235 0.31410 Eigenvalues --- 0.32251 0.33111 0.33381 0.34037 0.34352 Eigenvalues --- 0.34493 0.34559 0.34646 0.34860 0.35231 Eigenvalues --- 0.35340 0.35378 0.35414 0.35532 0.35602 Eigenvalues --- 0.35642 0.35690 0.35931 0.36005 0.36338 Eigenvalues --- 0.36772 0.41306 0.41669 0.42278 0.42379 Eigenvalues --- 0.42679 0.43379 0.45103 0.45376 0.45937 Eigenvalues --- 0.46369 0.46699 0.47032 0.47272 0.47451 Eigenvalues --- 0.48022 0.48388 0.48727 0.50014 0.51040 Eigenvalues --- 0.52279 0.53046 0.54716 0.55122 0.59084 Eigenvalues --- 0.62543 0.64859 1.22160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.25525466D-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= 1.42859358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 -0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 -0.00000 -0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 -0.00000 0.00000 -0.00000 -0.00000 1.93833 A16 1.95790 0.00000 0.00000 0.00000 0.00000 1.95790 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 0.00000 0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 0.00000 0.00000 -0.00000 -0.00000 1.90625 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 -0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 -0.00000 0.00000 -0.00000 -0.00000 2.14029 A28 2.11315 -0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 -0.00000 0.00000 -0.00000 -0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 -0.00000 0.00000 -0.00000 -0.00000 1.88992 A36 1.98692 -0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 A44 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A45 2.00120 -0.00000 0.00000 -0.00000 -0.00000 2.00120 A46 2.08206 0.00000 0.00000 0.00000 0.00000 2.08206 A47 2.19992 0.00000 0.00000 0.00000 0.00000 2.19992 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06623 -0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A53 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A54 1.93124 -0.00000 0.00000 -0.00000 -0.00000 1.93124 A55 2.13638 0.00000 0.00000 0.00000 0.00000 2.13638 A56 2.21552 -0.00000 0.00000 -0.00000 -0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A59 2.25107 0.00000 0.00000 -0.00000 -0.00000 2.25107 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08396 -0.00000 0.00000 -0.00000 -0.00000 2.08396 A62 2.13113 -0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12122 -0.00000 0.00000 -0.00000 -0.00000 2.12122 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 -0.00000 -0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A74 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A75 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A84 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 A85 3.14217 -0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D2 -3.12958 -0.00000 0.00000 -0.00000 -0.00000 -3.12958 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13634 0.00000 0.00000 -0.00000 -0.00000 -3.13634 D5 -2.87978 -0.00000 0.00000 0.00000 0.00000 -2.87978 D6 -0.80471 0.00000 0.00000 0.00000 0.00000 -0.80471 D7 1.31819 0.00000 0.00000 0.00000 0.00000 1.31819 D8 3.00426 0.00000 0.00000 0.00000 0.00000 3.00426 D9 0.01587 0.00000 0.00000 0.00000 0.00000 0.01588 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 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0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.473012D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761984 -1.455933 2.590365 2 9 0 -3.561578 -1.046954 1.719172 3 9 0 -6.947930 -0.992631 -1.521503 4 8 0 -0.807800 0.398217 -1.194841 5 7 0 -2.256839 1.996805 0.866954 6 7 0 1.600806 -1.023286 0.196115 7 7 0 -2.030688 2.790711 -0.215267 8 7 0 -3.938348 3.410138 0.846305 9 7 0 8.794327 0.587300 -1.735622 10 6 0 -1.523859 -0.145791 -0.105922 11 6 0 -0.842225 -1.500986 0.250492 12 6 0 -1.428114 0.829449 1.089840 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410773 -0.970470 15 6 0 0.517372 -1.309111 0.857999 16 6 0 -3.939321 -0.824079 0.434978 17 6 0 -3.439381 -0.163218 -1.786865 18 6 0 2.690226 -0.895023 1.030101 19 6 0 -5.271881 -1.034891 0.121640 20 6 0 -4.766071 -0.362095 -2.155132 21 6 0 -3.400030 2.371757 1.469687 22 6 0 2.418204 -1.093291 2.365018 23 6 0 -5.660565 -0.795972 -1.188547 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618071 -0.172455 26 6 0 5.138327 -0.426439 1.262522 27 6 0 4.131984 -0.414890 -0.932698 28 6 0 6.369666 -0.127672 0.707281 29 6 0 5.358968 -0.116126 -1.500428 30 6 0 6.491020 0.029980 -0.683475 31 6 0 7.755530 0.336210 -1.260686 32 1 0 -1.480881 -1.969965 1.007518 33 1 0 -0.388196 1.150042 1.199664 34 1 0 -1.755135 0.369007 2.022898 35 1 0 -0.120134 -1.965620 -1.733745 36 1 0 -1.752179 -2.572917 -1.399442 37 1 0 -0.343157 -3.381808 -0.694610 38 1 0 -1.067720 1.334348 -1.263665 39 1 0 -2.718091 0.171423 -2.524741 40 1 0 -5.976003 -1.370115 0.872766 41 1 0 -5.106191 -0.186373 -3.168929 42 1 0 -3.783651 1.870496 2.347731 43 1 0 3.092397 -1.056864 3.208857 44 1 0 -3.189178 4.403583 -0.905254 45 1 0 5.064200 -0.543766 2.339112 46 1 0 3.253756 -0.528296 -1.558774 47 1 0 7.242959 -0.014369 1.340700 48 1 0 5.451034 0.005826 -2.574539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429382 0.000000 3 F 8.750136 4.687463 0.000000 4 O 4.497763 4.261841 6.304154 0.000000 5 N 4.899472 3.419515 6.053742 2.984324 0.000000 6 N 2.573565 5.382423 8.719635 3.123590 4.944936 7 N 5.805564 4.562166 6.340284 2.859904 1.361115 8 N 6.986667 4.557359 5.835107 4.799821 2.196682 9 N 9.349198 12.933475 15.822790 9.619202 11.440645 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503009 2.910088 6.372398 2.406350 1.448855 13 C 4.964630 2.371790 4.139919 2.421653 2.835613 14 C 3.988469 4.116150 6.372167 2.818341 5.004320 15 C 1.755700 4.177102 7.841743 2.980806 4.315716 16 C 5.210298 1.357026 3.592764 3.735872 3.312814 17 C 6.203444 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291499 9.970670 4.342697 5.732602 19 C 6.532947 2.340383 2.347519 4.869799 4.340179 20 C 7.367199 4.114617 2.357874 4.143446 4.581884 21 C 5.764502 3.431606 5.731834 4.208827 1.345646 22 C 1.710367 6.014736 10.140988 5.030337 5.800768 23 C 7.480966 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679323 11.131290 5.174386 6.776421 25 C 6.931896 5.058048 6.174835 4.064902 2.089891 26 C 4.687793 8.733952 12.415674 6.486533 7.792115 27 C 4.985243 8.162280 11.110579 5.013116 7.062016 28 C 6.062704 10.024899 13.530484 7.443832 8.885689 29 C 6.297772 9.529345 12.338089 6.195721 8.250424 30 C 6.763713 10.391690 13.503829 7.325972 9.099300 31 C 8.182423 11.784295 14.765689 8.563807 10.369761 32 H 2.792861 2.384890 6.102439 3.303287 4.044394 33 H 3.169868 3.894487 7.417945 2.544594 2.078348 34 H 3.160429 2.315260 6.432881 3.354421 2.058552 35 H 4.442504 4.960859 6.900040 2.520125 5.199034 36 H 4.846363 3.915130 5.432129 3.124317 5.125777 37 H 3.965021 4.651465 7.072125 3.841187 5.918626 38 H 5.097747 4.559303 6.329153 0.973979 2.528317 39 H 6.397149 4.495188 4.500338 2.338650 3.879222 40 H 6.953990 2.578815 2.611448 5.840575 5.016808 41 H 8.319659 5.198074 2.599244 4.766019 5.401243 42 H 5.637978 2.992643 5.760306 4.855214 2.130683 43 H 2.443894 6.818698 11.099036 6.059815 6.589668 44 H 7.884476 6.060911 6.605082 4.668809 3.130904 45 H 4.405024 8.662654 12.625256 6.917842 7.887925 46 H 4.927960 7.580417 10.212316 4.181759 6.528931 47 H 6.755946 10.860364 14.509670 8.450676 9.721904 48 H 7.127423 10.038500 12.483594 6.421101 8.672899 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620521 11.151119 13.294953 0.000000 10 C 3.259564 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661384 2.431656 3.608399 10.608496 1.545997 13 C 4.680507 3.328912 4.134722 11.886439 1.529507 14 C 2.976529 5.407427 6.876424 10.042917 2.541845 15 C 1.301389 4.945003 6.490370 8.878695 2.539504 16 C 5.548851 4.139131 4.254149 12.994202 2.566535 17 C 5.484105 3.630431 4.466702 12.256815 2.548548 18 C 1.377976 6.117402 7.906086 6.863421 4.428364 19 C 6.873100 5.025343 4.696992 14.280726 3.858750 20 C 6.819286 4.602780 4.891165 13.600064 3.841613 21 C 6.177108 2.211265 1.325379 12.734231 3.512920 22 C 2.318875 6.444842 7.936820 7.764959 4.747964 23 C 7.395706 5.194957 4.979761 14.531230 4.325176 24 C 2.452690 6.938221 8.890383 5.399667 5.567482 25 C 6.593961 1.327923 1.355644 12.343232 4.069024 26 C 3.742660 7.995542 9.862991 4.835583 6.807065 27 C 2.837468 6.983489 9.106369 4.835960 5.722284 28 C 4.879082 8.940582 10.899109 3.515386 7.935324 29 C 4.221964 8.044151 10.216741 3.514515 7.022738 30 C 5.079098 8.969970 11.069662 2.592845 8.037583 31 C 6.469244 10.143349 12.273354 1.169492 9.363379 32 H 3.324360 4.945860 5.916979 10.938204 2.137570 33 H 3.112329 2.718751 4.223326 9.656672 2.161821 34 H 4.066689 3.309073 3.924190 11.201129 2.202358 35 H 2.752088 5.345903 7.080551 9.272811 2.816386 36 H 4.023639 5.499850 6.754233 11.014935 2.759758 37 H 3.183553 6.416972 7.837752 10.016543 3.494627 38 H 3.848431 2.036527 4.123274 9.901555 1.933712 39 H 5.242448 3.559054 4.831382 11.546923 2.716156 40 H 7.614866 5.836249 5.196494 15.126064 4.719998 41 H 7.550348 5.200565 5.515511 13.995619 4.713466 42 H 6.480417 3.238616 2.156087 13.286305 3.897754 43 H 3.361932 7.264604 8.658357 7.724193 5.755662 44 H 7.321740 2.102269 2.148522 12.603885 4.910094 45 H 4.100911 8.245061 9.945235 5.638849 7.038402 46 H 2.461076 6.383273 8.545293 5.654534 5.008263 47 H 5.844816 9.812749 11.704414 3.497500 8.886343 48 H 4.853849 8.324537 10.557084 3.495640 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501462 2.900363 3.863594 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821072 4.502924 17 C 3.561694 3.647741 1.396625 3.591207 4.895332 18 C 3.667859 4.465210 5.896817 4.266643 2.218644 19 C 4.455973 4.380379 2.452261 4.841724 5.842335 20 C 4.741378 4.805370 2.441106 4.652810 6.155532 21 C 4.798639 2.532084 3.406116 5.983010 5.410082 22 C 3.907408 4.485217 6.150299 4.791930 2.435333 23 C 5.077822 5.074119 2.795738 5.164310 6.528290 24 C 4.932439 5.641511 7.049991 5.295447 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687692 8.310163 6.611716 4.721861 27 C 5.227074 6.045968 7.132038 5.283660 4.131785 28 C 7.355680 7.865609 9.434815 7.672051 5.972257 29 C 6.590779 7.325851 8.410812 6.556581 5.516017 30 C 7.549347 8.154537 9.488186 7.656225 6.312984 31 C 8.920781 9.492501 10.793675 8.952396 7.719250 32 H 1.095860 2.801121 2.645588 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055710 35 H 2.162059 4.182805 3.502142 1.090987 2.748555 36 H 2.167795 4.228196 2.671634 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769157 3.741904 39 H 3.744028 3.893872 2.131677 3.594077 4.909495 40 H 5.173009 5.056530 3.427959 5.629082 6.493679 41 H 5.621570 5.718152 3.426278 5.354441 7.007222 42 H 4.941385 2.866116 3.708876 6.203372 5.552297 43 H 4.942715 5.336987 7.144182 5.843053 3.495843 44 H 6.458163 4.456027 4.813056 7.234661 7.034376 45 H 6.337544 6.752521 8.532561 6.954211 4.842839 46 H 4.582208 5.547841 6.332992 4.472196 3.733398 47 H 8.292695 8.715645 10.397205 8.667904 6.866067 48 H 7.060906 7.837647 8.700739 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656583 6.785493 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125644 2.427383 0.000000 21 C 3.402179 4.127079 6.925049 4.114160 4.741237 22 C 6.649485 7.239784 1.376703 8.010840 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941666 7.779527 1.463878 9.287672 9.147624 25 C 4.567277 4.128199 7.414642 5.156694 4.759677 26 C 9.123960 9.107421 2.503356 10.490198 10.477672 27 C 8.196581 7.623549 2.482292 9.483075 8.981788 28 C 10.336070 10.121236 3.772442 11.691520 11.500131 29 C 9.523927 8.803136 3.759314 10.793062 10.149166 30 C 10.524845 9.993380 4.270598 11.838412 11.359648 31 C 11.873967 11.218391 5.693939 13.172098 12.572913 32 H 2.772145 3.861170 4.307451 4.003851 4.835295 33 H 4.134294 4.466960 3.699692 5.457696 5.719004 34 H 2.952221 4.199314 4.727013 4.237123 5.201556 35 H 4.537915 3.777417 4.084500 5.554206 4.932910 36 H 3.347704 2.967052 5.334133 4.131285 3.813443 37 H 4.555255 4.597711 4.284873 5.519656 5.551033 38 H 3.973699 2.853282 4.934937 5.020690 4.165385 39 H 3.352964 1.084760 6.559276 3.870448 2.148366 40 H 2.153575 3.868422 8.680667 1.082753 3.412947 41 H 3.841406 2.165386 8.883589 3.402247 1.083672 42 H 3.308109 4.620541 7.162076 3.951149 5.121073 43 H 7.562649 8.271636 2.221467 8.915859 9.539949 44 H 5.448613 4.657843 8.147897 5.913473 5.173052 45 H 9.206937 9.459355 2.733614 10.582672 10.810433 46 H 7.470134 6.706966 2.674757 8.704419 8.043687 47 H 11.248082 11.131765 4.647516 12.615419 12.512337 48 H 9.895691 8.926840 4.628933 11.105556 10.232327 21 22 23 24 25 21 C 0.000000 22 C 6.830814 0.000000 23 C 4.712827 8.830783 0.000000 24 C 8.028588 2.531804 9.800419 0.000000 25 C 2.088026 7.664167 5.218725 8.242009 0.000000 26 C 8.987567 3.009861 11.079727 1.404599 9.261155 27 C 8.382606 3.777857 9.803300 1.404067 8.287913 28 C 10.113128 4.392558 12.197018 2.426399 10.192312 29 C 9.577640 4.954253 11.044889 2.426748 9.312879 30 C 10.390038 5.209883 12.190090 2.806823 10.223487 31 C 11.663828 6.608801 13.463975 4.230175 11.362841 32 H 4.769411 4.220690 4.865257 5.680620 5.927813 33 H 3.261387 3.777098 6.106423 4.772558 3.893306 34 H 2.650042 4.435327 5.188732 6.037730 4.135321 35 H 6.311302 4.899385 5.688734 4.866804 6.504461 36 H 5.949548 5.809695 4.298545 6.363706 6.447208 37 H 6.865287 4.714207 5.933410 5.295504 7.529832 38 H 3.739933 5.586809 5.063411 5.680979 3.226328 39 H 4.611070 7.203525 3.373340 7.386072 4.187529 40 H 4.581872 8.530308 2.162904 10.014674 5.867550 41 H 5.565230 9.384221 2.144960 9.807358 5.254036 42 H 1.081383 6.873669 4.810210 8.374313 3.149098 43 H 7.545314 1.080707 9.798958 2.938018 8.440661 44 H 3.132591 8.506059 5.763973 8.849603 1.081014 45 H 8.994407 2.702581 11.292855 2.164344 9.474673 46 H 7.864779 4.051359 8.926020 2.148192 7.686675 47 H 10.907953 5.048917 13.172279 3.409713 11.036763 48 H 10.014726 5.899606 11.226375 3.410428 9.560363 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450630 1.423353 32 H 6.801574 6.138970 8.069403 7.517316 8.391092 33 H 5.747321 5.237175 6.895193 6.474842 7.219720 34 H 6.980740 6.633869 8.245601 7.953594 8.685532 35 H 6.244846 4.596406 7.173156 5.787541 6.985187 36 H 7.692366 6.284768 8.739672 7.524257 8.673985 37 H 6.527728 5.374586 7.590566 6.620291 7.638481 38 H 6.927987 5.496025 7.831783 6.592591 7.692369 39 H 8.742088 7.057046 9.650013 8.146827 9.392443 40 H 11.161127 10.312301 12.409133 11.648438 12.641551 41 H 11.164477 9.507725 12.112958 10.597566 11.862529 42 H 9.276599 8.868003 10.477289 10.116446 10.869433 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867913 8.764579 10.700656 9.687766 10.624680 45 H 1.085499 3.404465 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145975 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546105 3.311393 0.000000 34 H 10.061597 2.564567 1.776585 0.000000 35 H 8.218776 3.060420 4.287668 4.715515 0.000000 36 H 9.943782 2.496119 4.740910 4.513019 1.773172 37 H 8.929324 2.486957 4.912023 4.842226 1.770630 38 H 8.879528 4.030813 2.561973 3.493696 3.465355 39 H 10.550911 4.311970 4.500811 4.652671 3.455722 40 H 14.000648 4.536971 6.138537 4.707767 6.437370 41 H 13.013007 5.810920 6.567350 6.204280 5.485093 42 H 12.187181 4.674190 3.655985 2.544574 6.692951 43 H 6.607743 5.156987 4.584956 5.190201 5.964521 44 H 11.681459 6.870159 4.781392 5.187326 7.118439 45 H 4.579974 6.829734 5.822023 6.887415 6.744417 46 H 4.593712 5.575038 4.867197 6.222742 3.671464 47 H 2.674479 8.946549 7.720769 9.032058 8.214301 48 H 2.673212 8.048995 7.046307 8.555537 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969086 4.805304 0.000000 39 H 3.119406 4.649210 2.380427 0.000000 40 H 4.944729 6.183246 5.997474 4.953119 0.000000 41 H 4.480633 6.246564 4.717190 2.499203 4.300363 42 H 6.157280 6.977072 4.550375 5.269084 4.181325 43 H 6.856002 5.696091 6.559567 8.254975 9.369703 44 H 7.140080 8.291955 3.748233 4.555857 6.653069 45 H 8.034754 6.818905 7.355797 9.205033 11.167771 46 H 5.409737 4.671948 4.715049 6.089800 9.581727 47 H 9.745105 8.545835 8.813009 10.686378 13.296540 48 H 7.740611 6.970140 6.780672 8.170955 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034349 0.000000 43 H 10.423568 7.522700 0.000000 44 H 5.465058 4.165554 9.284427 0.000000 45 H 11.571651 9.171325 2.215340 10.154823 0.000000 46 H 8.520460 8.398814 4.799555 8.140142 4.297844 47 H 13.147922 11.231783 4.669472 11.549550 2.454400 48 H 10.575691 10.629447 6.335625 9.837685 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935728 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8925716679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2289 1753. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1418 758. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000288 -0.000004180 -0.000002065 2 9 -0.000000207 -0.000003003 -0.000002059 3 9 0.000000299 0.000001967 -0.000002421 4 8 0.000000142 0.000001830 0.000000694 5 7 -0.000000239 -0.000001586 0.000002997 6 7 0.000000076 -0.000000243 -0.000001240 7 7 -0.000000210 0.000000281 0.000004337 8 7 -0.000000366 -0.000001656 0.000005042 9 7 0.000000250 0.000003323 0.000002383 10 6 0.000000028 0.000000042 -0.000000287 11 6 0.000000082 -0.000000464 -0.000002325 12 6 -0.000000197 -0.000001935 0.000001308 13 6 0.000000080 0.000000553 -0.000000833 14 6 0.000000285 0.000001465 -0.000003792 15 6 -0.000000120 -0.000001366 -0.000001782 16 6 -0.000000058 -0.000001002 -0.000001656 17 6 0.000000269 0.000002622 -0.000000618 18 6 0.000000038 -0.000001523 -0.000000850 19 6 0.000000071 -0.000000553 -0.000002264 20 6 0.000000310 0.000003116 -0.000001109 21 6 -0.000000426 -0.000002560 0.000003572 22 6 -0.000000304 -0.000003616 -0.000001271 23 6 0.000000178 0.000001492 -0.000001877 24 6 -0.000000057 -0.000000510 -0.000000184 25 6 -0.000000133 0.000000004 0.000005515 26 6 -0.000000321 -0.000001760 0.000000216 27 6 0.000000120 0.000001715 0.000000252 28 6 -0.000000122 -0.000000781 0.000001058 29 6 0.000000073 0.000002700 0.000000702 30 6 0.000000112 0.000001486 0.000001140 31 6 0.000000232 0.000002499 0.000001814 32 1 -0.000000034 -0.000001736 -0.000003201 33 1 -0.000000253 -0.000001969 0.000001967 34 1 -0.000000334 -0.000003385 0.000000516 35 1 0.000000370 0.000002740 -0.000002990 36 1 0.000000355 0.000002095 -0.000004198 37 1 0.000000309 0.000001057 -0.000005289 38 1 0.000000081 0.000001933 0.000002167 39 1 0.000000354 0.000003843 0.000000051 40 1 -0.000000048 -0.000001810 -0.000002894 41 1 0.000000465 0.000004721 -0.000000869 42 1 -0.000000469 -0.000004051 0.000002628 43 1 -0.000000431 -0.000004969 -0.000001072 44 1 -0.000000165 0.000001208 0.000006779 45 1 -0.000000292 -0.000003443 0.000000026 46 1 0.000000276 0.000002674 -0.000000198 47 1 -0.000000169 -0.000001709 0.000001222 48 1 0.000000385 0.000004444 0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000024 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 Trust test= 0.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00313 0.00487 0.00543 Eigenvalues --- 0.00726 0.00995 0.01330 0.01393 0.01544 Eigenvalues --- 0.01635 0.01804 0.01913 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02158 0.02171 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02279 0.02343 Eigenvalues --- 0.02414 0.02467 0.02808 0.02899 0.03900 Eigenvalues --- 0.04666 0.04956 0.05160 0.05452 0.05628 Eigenvalues --- 0.05667 0.05827 0.06014 0.06642 0.06898 Eigenvalues --- 0.07817 0.07899 0.08386 0.09250 0.12709 Eigenvalues --- 0.14459 0.15266 0.15657 0.15985 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16022 0.16062 0.16108 0.16393 0.17404 Eigenvalues --- 0.17862 0.19048 0.19551 0.21006 0.21987 Eigenvalues --- 0.22453 0.22830 0.23180 0.23544 0.23839 Eigenvalues --- 0.24088 0.24539 0.24564 0.24889 0.24976 Eigenvalues --- 0.25083 0.25508 0.25980 0.26277 0.27175 Eigenvalues --- 0.27423 0.28452 0.29358 0.30241 0.31431 Eigenvalues --- 0.32224 0.33110 0.33389 0.34034 0.34353 Eigenvalues --- 0.34491 0.34558 0.34645 0.34859 0.35232 Eigenvalues --- 0.35340 0.35379 0.35415 0.35532 0.35605 Eigenvalues --- 0.35643 0.35689 0.35933 0.36009 0.36316 Eigenvalues --- 0.36776 0.41288 0.41651 0.42317 0.42452 Eigenvalues --- 0.42636 0.43373 0.45101 0.45373 0.45910 Eigenvalues --- 0.46355 0.46698 0.47023 0.47275 0.47457 Eigenvalues --- 0.48029 0.48364 0.48716 0.50024 0.51031 Eigenvalues --- 0.52282 0.53053 0.54701 0.55123 0.59135 Eigenvalues --- 0.62538 0.64820 1.22135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.27825403D-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= 1.42347050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.865038D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455935 2.590363 2 9 0 -3.561576 -1.046953 1.719173 3 9 0 -6.947932 -0.992629 -1.521498 4 8 0 -0.807801 0.398217 -1.194844 5 7 0 -2.256837 1.996804 0.866953 6 7 0 1.600806 -1.023287 0.196114 7 7 0 -2.030687 2.790711 -0.215268 8 7 0 -3.938346 3.410138 0.846306 9 7 0 8.794328 0.587302 -1.735619 10 6 0 -1.523859 -0.145792 -0.105924 11 6 0 -0.842226 -1.500987 0.250489 12 6 0 -1.428112 0.829448 1.089838 13 6 0 -2.985930 -0.386777 -0.484957 14 6 0 -0.760059 -2.410773 -0.970473 15 6 0 0.517372 -1.309113 0.857997 16 6 0 -3.939321 -0.824078 0.434979 17 6 0 -3.439383 -0.163218 -1.786865 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121643 20 6 0 -4.766074 -0.362094 -2.155130 21 6 0 -3.400027 2.371756 1.469688 22 6 0 2.418202 -1.093292 2.365017 23 6 0 -5.660566 -0.795971 -1.188544 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068484 3.618070 -0.172455 26 6 0 5.138325 -0.426435 1.262523 27 6 0 4.131985 -0.414893 -0.932698 28 6 0 6.369664 -0.127668 0.707283 29 6 0 5.358970 -0.116129 -1.500427 30 6 0 6.491020 0.029981 -0.683473 31 6 0 7.755530 0.336212 -1.260683 32 1 0 -1.480881 -1.969966 1.007515 33 1 0 -0.388194 1.150041 1.199661 34 1 0 -1.755132 0.369007 2.022896 35 1 0 -0.120134 -1.965621 -1.733748 36 1 0 -1.752179 -2.572917 -1.399445 37 1 0 -0.343157 -3.381809 -0.694613 38 1 0 -1.067721 1.334347 -1.263667 39 1 0 -2.718094 0.171423 -2.524742 40 1 0 -5.976002 -1.370113 0.872770 41 1 0 -5.106195 -0.186372 -3.168927 42 1 0 -3.783647 1.870495 2.347732 43 1 0 3.092395 -1.056864 3.208857 44 1 0 -3.189178 4.403583 -0.905254 45 1 0 5.064197 -0.543759 2.339114 46 1 0 3.253758 -0.528302 -1.558774 47 1 0 7.242957 -0.014361 1.340703 48 1 0 5.451037 0.005821 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429379 0.000000 3 F 8.750134 4.687463 0.000000 4 O 4.497765 4.261841 6.304154 0.000000 5 N 4.899471 3.419515 6.053742 2.984324 0.000000 6 N 2.573565 5.382422 8.719636 3.123592 4.944935 7 N 5.805564 4.562165 6.340284 2.859904 1.361115 8 N 6.986665 4.557358 5.835106 4.799820 2.196682 9 N 9.349198 12.933474 15.822793 9.619203 11.440643 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503008 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116151 6.372169 2.818341 5.004320 15 C 1.755700 4.177101 7.841742 2.980807 4.315715 16 C 5.210295 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291496 9.970670 4.342699 5.732600 19 C 6.532945 2.340383 2.347519 4.869799 4.340178 20 C 7.367198 4.114617 2.357874 4.143446 4.581884 21 C 5.764500 3.431605 5.731834 4.208827 1.345646 22 C 1.710367 6.014733 10.140987 5.030338 5.800765 23 C 7.480964 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679321 11.131291 5.174387 6.776419 25 C 6.931895 5.058047 6.174835 4.064902 2.089891 26 C 4.687793 8.733948 12.415674 6.486534 7.792110 27 C 4.985242 8.162279 11.110582 5.013118 7.062016 28 C 6.062704 10.024896 13.530484 7.443833 8.885685 29 C 6.297772 9.529344 12.338092 6.195724 8.250423 30 C 6.763713 10.391688 13.503831 7.325973 9.099297 31 C 8.182423 11.784294 14.765691 8.563809 10.369758 32 H 2.792861 2.384890 6.102437 3.303287 4.044395 33 H 3.169869 3.894487 7.417945 2.544594 2.078348 34 H 3.160427 2.315260 6.432881 3.354421 2.058552 35 H 4.442504 4.960861 6.900043 2.520125 5.199034 36 H 4.846362 3.915133 5.432131 3.124316 5.125777 37 H 3.965021 4.651466 7.072126 3.841187 5.918626 38 H 5.097748 4.559303 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879223 40 H 6.953987 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599244 4.766019 5.401243 42 H 5.637975 2.992642 5.760305 4.855214 2.130683 43 H 2.443894 6.818694 11.099034 6.059816 6.589665 44 H 7.884476 6.060910 6.605081 4.668809 3.130904 45 H 4.405024 8.662649 12.625255 6.917842 7.887918 46 H 4.927960 7.580417 10.212320 4.181763 6.528933 47 H 6.755946 10.860360 14.509670 8.450676 9.721898 48 H 7.127423 10.038500 12.483598 6.421104 8.672900 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151118 13.294951 0.000000 10 C 3.259564 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661382 2.431656 3.608399 10.608493 1.545997 13 C 4.680508 3.328912 4.134721 11.886441 1.529507 14 C 2.976530 5.407427 6.876423 10.042918 2.541845 15 C 1.301389 4.945003 6.490369 8.878695 2.539504 16 C 5.548851 4.139131 4.254148 12.994203 2.566535 17 C 5.484107 3.630432 4.466701 12.256818 2.548548 18 C 1.377976 6.117401 7.906084 6.863422 4.428364 19 C 6.873101 5.025343 4.696991 14.280727 3.858750 20 C 6.819288 4.602780 4.891164 13.600068 3.841613 21 C 6.177107 2.211265 1.325379 12.734228 3.512920 22 C 2.318875 6.444840 7.936817 7.764959 4.747963 23 C 7.395707 5.194957 4.979760 14.531232 4.325176 24 C 2.452690 6.938219 8.890381 5.399667 5.567481 25 C 6.593961 1.327923 1.355644 12.343231 4.069024 26 C 3.742660 7.995538 9.862986 4.835584 6.807063 27 C 2.837468 6.983490 9.106369 4.835961 5.722285 28 C 4.879081 8.940578 10.899105 3.515387 7.935323 29 C 4.221964 8.044152 10.216741 3.514515 7.022738 30 C 5.079098 8.969969 11.069660 2.592845 8.037583 31 C 6.469244 10.143348 12.273352 1.169492 9.363379 32 H 3.324360 4.945860 5.916979 10.938205 2.137569 33 H 3.112327 2.718751 4.223326 9.656668 2.161821 34 H 4.066687 3.309073 3.924190 11.201125 2.202358 35 H 2.752088 5.345904 7.080551 9.272812 2.816386 36 H 4.023639 5.499850 6.754233 11.014936 2.759758 37 H 3.183554 6.416972 7.837752 10.016545 3.494627 38 H 3.848433 2.036527 4.123274 9.901556 1.933712 39 H 5.242450 3.559054 4.831382 11.546927 2.716156 40 H 7.614866 5.836248 5.196493 15.126064 4.719998 41 H 7.550350 5.200565 5.515510 13.995624 4.713466 42 H 6.480415 3.238616 2.156087 13.286301 3.897753 43 H 3.361932 7.264602 8.658353 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603885 4.910094 45 H 4.100911 8.245055 9.945228 5.638849 7.038400 46 H 2.461076 6.383277 8.545296 5.654534 5.008265 47 H 5.844816 9.812744 11.704408 3.497500 8.886341 48 H 4.853849 8.324540 10.557086 3.495641 7.400420 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047423 0.000000 15 C 1.501462 2.900362 3.863594 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821074 4.502923 17 C 3.561694 3.647741 1.396625 3.591208 4.895332 18 C 3.667859 4.465207 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841726 5.842334 20 C 4.741378 4.805370 2.441106 4.652811 6.155532 21 C 4.798639 2.532084 3.406115 5.983010 5.410081 22 C 3.907407 4.485214 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164312 6.528290 24 C 4.932439 5.641508 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687688 8.310162 6.611717 4.721861 27 C 5.227074 6.045967 7.132039 5.283660 4.131784 28 C 7.355679 7.865605 9.434815 7.672053 5.972257 29 C 6.590778 7.325849 8.410814 6.556581 5.516017 30 C 7.549347 8.154535 9.488186 7.656226 6.312984 31 C 8.920782 9.492498 10.793676 8.952397 7.719250 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894029 4.204475 3.055708 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671636 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769157 3.741905 39 H 3.744028 3.893872 2.131677 3.594077 4.909496 40 H 5.173009 5.056530 3.427959 5.629084 6.493678 41 H 5.621570 5.718152 3.426278 5.354442 7.007222 42 H 4.941384 2.866116 3.708875 6.203372 5.552295 43 H 4.942714 5.336984 7.144181 5.843054 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034377 45 H 6.337544 6.752516 8.532559 6.954212 4.842839 46 H 4.582208 5.547841 6.332995 4.472195 3.733397 47 H 8.292695 8.715640 10.397204 8.667906 6.866067 48 H 7.060906 7.837647 8.700741 6.854973 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785494 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402178 4.127079 6.925046 4.114159 4.741237 22 C 6.649483 7.239783 1.376703 8.010838 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779529 1.463878 9.287671 9.147626 25 C 4.567277 4.128199 7.414641 5.156694 4.759676 26 C 9.123958 9.107421 2.503355 10.490196 10.477672 27 C 8.196582 7.623552 2.482292 9.483076 8.981792 28 C 10.336069 10.121237 3.772442 11.691518 11.500132 29 C 9.523928 8.803140 3.759314 10.793063 10.149170 30 C 10.524845 9.993382 4.270598 11.838412 11.359650 31 C 11.873967 11.218394 5.693939 13.172099 12.572917 32 H 2.772144 3.861169 4.307451 4.003850 4.835294 33 H 4.134294 4.466960 3.699690 5.457696 5.719004 34 H 2.952222 4.199314 4.727010 4.237123 5.201556 35 H 4.537917 3.777419 4.084501 5.554209 4.932912 36 H 3.347707 2.967052 5.334133 4.131287 3.813444 37 H 4.555256 4.597712 4.284874 5.519658 5.551034 38 H 3.973699 2.853282 4.934939 5.020690 4.165385 39 H 3.352964 1.084760 6.559278 3.870448 2.148366 40 H 2.153575 3.868422 8.680666 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308108 4.620540 7.162072 3.951148 5.121072 43 H 7.562646 8.271636 2.221467 8.915856 9.539948 44 H 5.448612 4.657843 8.147896 5.913472 5.173052 45 H 9.206934 9.459354 2.733614 10.582670 10.810433 46 H 7.470136 6.706970 2.674757 8.704422 8.043691 47 H 11.248080 11.131766 4.647516 12.615417 12.512337 48 H 9.895693 8.926845 4.628933 11.105559 10.232332 21 22 23 24 25 21 C 0.000000 22 C 6.830810 0.000000 23 C 4.712827 8.830782 0.000000 24 C 8.028585 2.531804 9.800419 0.000000 25 C 2.088026 7.664165 5.218725 8.242008 0.000000 26 C 8.987561 3.009861 11.079727 1.404598 9.261151 27 C 8.382606 3.777857 9.803303 1.404067 8.287914 28 C 10.113123 4.392558 12.197018 2.426399 10.192308 29 C 9.577640 4.954253 11.044892 2.426747 9.312880 30 C 10.390035 5.209883 12.190092 2.806823 10.223485 31 C 11.663826 6.608801 13.463977 4.230176 11.362840 32 H 4.769410 4.220690 4.865255 5.680620 5.927813 33 H 3.261387 3.777096 6.106423 4.772555 3.893306 34 H 2.650042 4.435322 5.188732 6.037726 4.135321 35 H 6.311302 4.899386 5.688736 4.866805 6.504461 36 H 5.949548 5.809695 4.298547 6.363707 6.447208 37 H 6.865287 4.714208 5.933411 5.295505 7.529832 38 H 3.739933 5.586809 5.063411 5.680980 3.226328 39 H 4.611070 7.203526 3.373340 7.386074 4.187530 40 H 4.581871 8.530305 2.162904 10.014673 5.867549 41 H 5.565230 9.384221 2.144960 9.807361 5.254036 42 H 1.081383 6.873665 4.810209 8.374309 3.149098 43 H 7.545309 1.080707 9.798956 2.938017 8.440659 44 H 3.132591 8.506057 5.763972 8.849602 1.081014 45 H 8.994399 2.702581 11.292853 2.164344 9.474667 46 H 7.864781 4.051359 8.926024 2.148192 7.686679 47 H 10.907947 5.048917 13.172278 3.409713 11.036758 48 H 10.014727 5.899605 11.226378 3.410428 9.560366 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747316 5.237173 6.895188 6.474839 7.219716 34 H 6.980734 6.633867 8.245595 7.953591 8.685528 35 H 6.244847 4.596406 7.173157 5.787541 6.985188 36 H 7.692367 6.284768 8.739674 7.524257 8.673986 37 H 6.527730 5.374586 7.590568 6.620291 7.638482 38 H 6.927986 5.496028 7.831783 6.592593 7.692370 39 H 8.742090 7.057050 9.650015 8.146831 9.392447 40 H 11.161125 10.312302 12.409131 11.648439 12.641550 41 H 11.164478 9.507729 12.112960 10.597570 11.862533 42 H 9.276592 8.868002 10.477283 10.116444 10.869429 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867910 8.764582 10.700653 9.687768 10.624679 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146017 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546101 3.311394 0.000000 34 H 10.061594 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513020 1.773172 37 H 8.929325 2.486957 4.912022 4.842226 1.770630 38 H 8.879529 4.030813 2.561973 3.493696 3.465355 39 H 10.550915 4.311969 4.500811 4.652671 3.455724 40 H 14.000648 4.536970 6.138537 4.707767 6.437372 41 H 13.013011 5.810919 6.567351 6.204280 5.485095 42 H 12.187178 4.674190 3.655985 2.544574 6.692951 43 H 6.607743 5.156987 4.584953 5.190196 5.964522 44 H 11.681459 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822016 6.887408 6.744418 46 H 4.593712 5.575038 4.867197 6.222741 3.671464 47 H 2.674480 8.946549 7.720763 9.032052 8.214302 48 H 2.673212 8.048995 7.046306 8.555535 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805303 0.000000 39 H 3.119405 4.649210 2.380427 0.000000 40 H 4.944733 6.183248 5.997474 4.953119 0.000000 41 H 4.480634 6.246565 4.717190 2.499203 4.300363 42 H 6.157281 6.977072 4.550375 5.269084 4.181324 43 H 6.856003 5.696092 6.559567 8.254976 9.369699 44 H 7.140080 8.291956 3.748233 4.555857 6.653068 45 H 8.034755 6.818908 7.355795 9.205033 11.167767 46 H 5.409737 4.671946 4.715053 6.089805 9.581729 47 H 9.745106 8.545838 8.813008 10.686380 13.296537 48 H 7.740611 6.970139 6.780676 8.170961 12.014755 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522694 0.000000 44 H 5.465058 4.165554 9.284425 0.000000 45 H 11.571651 9.171316 2.215340 10.154817 0.000000 46 H 8.520465 8.398815 4.799555 8.140148 4.297844 47 H 13.147924 11.231776 4.669472 11.549545 2.454400 48 H 10.575697 10.629447 6.335625 9.837690 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935730 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926500811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2715 1886. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1349 250. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 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 -0.000000317 -0.000004085 -0.000002062 2 9 -0.000000200 -0.000003006 -0.000002066 3 9 0.000000314 0.000001969 -0.000002419 4 8 0.000000147 0.000001811 0.000000690 5 7 -0.000000196 -0.000001563 0.000003074 6 7 0.000000080 -0.000000222 -0.000001228 7 7 -0.000000203 0.000000282 0.000004243 8 7 -0.000000302 -0.000001644 0.000005100 9 7 0.000000302 0.000003334 0.000002357 10 6 0.000000057 0.000000049 -0.000000281 11 6 0.000000088 -0.000000515 -0.000002347 12 6 -0.000000186 -0.000001930 0.000001309 13 6 0.000000105 0.000000549 -0.000000819 14 6 0.000000282 0.000001477 -0.000003793 15 6 -0.000000136 -0.000001421 -0.000001790 16 6 -0.000000084 -0.000001013 -0.000001618 17 6 0.000000249 0.000002627 -0.000000650 18 6 0.000000031 -0.000001451 -0.000000845 19 6 0.000000079 -0.000000545 -0.000002280 20 6 0.000000292 0.000003111 -0.000001102 21 6 -0.000000554 -0.000002559 0.000003491 22 6 -0.000000266 -0.000003701 -0.000001299 23 6 0.000000181 0.000001494 -0.000001890 24 6 -0.000000029 -0.000000502 -0.000000167 25 6 -0.000000158 -0.000000026 0.000005538 26 6 -0.000000343 -0.000001752 0.000000164 27 6 0.000000152 0.000001706 0.000000273 28 6 -0.000000131 -0.000000774 0.000001067 29 6 0.000000089 0.000002689 0.000000712 30 6 0.000000153 0.000001498 0.000001096 31 6 0.000000073 0.000002463 0.000001894 32 1 -0.000000039 -0.000001741 -0.000003189 33 1 -0.000000254 -0.000001973 0.000001964 34 1 -0.000000341 -0.000003388 0.000000535 35 1 0.000000370 0.000002741 -0.000002990 36 1 0.000000350 0.000002100 -0.000004201 37 1 0.000000305 0.000001062 -0.000005287 38 1 0.000000079 0.000001944 0.000002166 39 1 0.000000364 0.000003846 0.000000052 40 1 -0.000000044 -0.000001809 -0.000002893 41 1 0.000000471 0.000004721 -0.000000864 42 1 -0.000000463 -0.000004045 0.000002629 43 1 -0.000000423 -0.000004986 -0.000001070 44 1 -0.000000160 0.000001206 0.000006783 45 1 -0.000000283 -0.000003451 0.000000026 46 1 0.000000282 0.000002685 -0.000000205 47 1 -0.000000169 -0.000001712 0.000001210 48 1 0.000000388 0.000004449 0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006783 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000026 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 Trust test= 0.00D+00 RLast= 8.03D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00315 0.00487 0.00543 Eigenvalues --- 0.00727 0.00995 0.01330 0.01393 0.01544 Eigenvalues --- 0.01636 0.01805 0.01913 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02158 0.02171 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02342 Eigenvalues --- 0.02413 0.02468 0.02812 0.02902 0.03900 Eigenvalues --- 0.04671 0.04957 0.05160 0.05453 0.05628 Eigenvalues --- 0.05667 0.05836 0.06019 0.06647 0.06897 Eigenvalues --- 0.07816 0.07900 0.08387 0.09250 0.12707 Eigenvalues --- 0.14457 0.15262 0.15647 0.15985 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16013 Eigenvalues --- 0.16023 0.16061 0.16107 0.16394 0.17415 Eigenvalues --- 0.17865 0.19047 0.19541 0.21016 0.21986 Eigenvalues --- 0.22452 0.22822 0.23181 0.23541 0.23841 Eigenvalues --- 0.24091 0.24542 0.24565 0.24890 0.24977 Eigenvalues --- 0.25082 0.25517 0.25980 0.26288 0.27176 Eigenvalues --- 0.27423 0.28449 0.29358 0.30244 0.31428 Eigenvalues --- 0.32215 0.33106 0.33383 0.34030 0.34358 Eigenvalues --- 0.34490 0.34558 0.34649 0.34858 0.35236 Eigenvalues --- 0.35341 0.35379 0.35416 0.35533 0.35612 Eigenvalues --- 0.35644 0.35691 0.35935 0.36008 0.36309 Eigenvalues --- 0.36766 0.41256 0.41642 0.42316 0.42472 Eigenvalues --- 0.42618 0.43379 0.45092 0.45375 0.45896 Eigenvalues --- 0.46362 0.46698 0.47014 0.47286 0.47466 Eigenvalues --- 0.48035 0.48334 0.48726 0.50027 0.51061 Eigenvalues --- 0.52286 0.53070 0.54686 0.55122 0.59148 Eigenvalues --- 0.62505 0.64757 1.22111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.40253482D-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= 1.42627901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00259 D103 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D105 -3.13931 -0.00000 0.00000 -0.00000 -0.00000 -3.13931 D106 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D112 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D116 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.278250D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455937 2.590362 2 9 0 -3.561575 -1.046953 1.719174 3 9 0 -6.947933 -0.992629 -1.521495 4 8 0 -0.807801 0.398215 -1.194845 5 7 0 -2.256836 1.996804 0.866951 6 7 0 1.600806 -1.023287 0.196114 7 7 0 -2.030686 2.790711 -0.215270 8 7 0 -3.938345 3.410138 0.846304 9 7 0 8.794328 0.587304 -1.735617 10 6 0 -1.523859 -0.145793 -0.105925 11 6 0 -0.842226 -1.500987 0.250489 12 6 0 -1.428112 0.829448 1.089837 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410774 -0.970474 15 6 0 0.517372 -1.309113 0.857996 16 6 0 -3.939321 -0.824078 0.434980 17 6 0 -3.439383 -0.163218 -1.786864 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121644 20 6 0 -4.766075 -0.362094 -2.155129 21 6 0 -3.400026 2.371757 1.469686 22 6 0 2.418202 -1.093294 2.365017 23 6 0 -5.660567 -0.795971 -1.188542 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068483 3.618070 -0.172457 26 6 0 5.138325 -0.426437 1.262523 27 6 0 4.131985 -0.414890 -0.932697 28 6 0 6.369664 -0.127669 0.707284 29 6 0 5.358969 -0.116126 -1.500426 30 6 0 6.491020 0.029982 -0.683472 31 6 0 7.755530 0.336214 -1.260682 32 1 0 -1.480881 -1.969966 1.007515 33 1 0 -0.388193 1.150041 1.199659 34 1 0 -1.755132 0.369007 2.022896 35 1 0 -0.120133 -1.965621 -1.733748 36 1 0 -1.752180 -2.572917 -1.399446 37 1 0 -0.343158 -3.381810 -0.694613 38 1 0 -1.067721 1.334346 -1.263668 39 1 0 -2.718095 0.171423 -2.524742 40 1 0 -5.976002 -1.370112 0.872772 41 1 0 -5.106197 -0.186372 -3.168925 42 1 0 -3.783646 1.870496 2.347730 43 1 0 3.092395 -1.056867 3.208857 44 1 0 -3.189177 4.403582 -0.905257 45 1 0 5.064197 -0.543763 2.339114 46 1 0 3.253758 -0.528298 -1.558774 47 1 0 7.242957 -0.014364 1.340704 48 1 0 5.451036 0.005826 -2.574537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429378 0.000000 3 F 8.750133 4.687463 0.000000 4 O 4.497765 4.261841 6.304155 0.000000 5 N 4.899472 3.419516 6.053741 2.984324 0.000000 6 N 2.573565 5.382421 8.719636 3.123592 4.944934 7 N 5.805565 4.562166 6.340284 2.859903 1.361115 8 N 6.986666 4.557359 5.835105 4.799820 2.196682 9 N 9.349198 12.933473 15.822794 9.619203 11.440641 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823048 12 C 3.503009 2.910088 6.372397 2.406350 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116151 6.372169 2.818340 5.004320 15 C 1.755700 4.177100 7.841742 2.980807 4.315715 16 C 5.210294 1.357025 3.592764 3.735873 3.312814 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291495 9.970670 4.342699 5.732600 19 C 6.532944 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143446 4.581883 21 C 5.764501 3.431607 5.731832 4.208827 1.345646 22 C 1.710367 6.014732 10.140986 5.030339 5.800766 23 C 7.480964 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679320 11.131291 5.174388 6.776418 25 C 6.931896 5.058048 6.174834 4.064902 2.089891 26 C 4.687793 8.733947 12.415674 6.486534 7.792110 27 C 4.985242 8.162278 11.110582 5.013117 7.062013 28 C 6.062704 10.024895 13.530484 7.443834 8.885684 29 C 6.297772 9.529343 12.338093 6.195723 8.250420 30 C 6.763713 10.391687 13.503831 7.325973 9.099295 31 C 8.182423 11.784293 14.765692 8.563809 10.369756 32 H 2.792861 2.384890 6.102437 3.303287 4.044395 33 H 3.169870 3.894488 7.417945 2.544595 2.078348 34 H 3.160428 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960861 6.900044 2.520125 5.199034 36 H 4.846362 3.915133 5.432132 3.124315 5.125777 37 H 3.965021 4.651466 7.072126 3.841187 5.918626 38 H 5.097749 4.559303 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953986 2.578815 2.611448 5.840575 5.016808 41 H 8.319658 5.198074 2.599244 4.766019 5.401243 42 H 5.637976 2.992643 5.760304 4.855214 2.130683 43 H 2.443894 6.818693 11.099034 6.059817 6.589666 44 H 7.884477 6.060912 6.605080 4.668809 3.130904 45 H 4.405024 8.662648 12.625255 6.917843 7.887919 46 H 4.927960 7.580416 10.212320 4.181762 6.528930 47 H 6.755946 10.860359 14.509671 8.450677 9.721898 48 H 7.127423 10.038499 12.483599 6.421103 8.672896 6 7 8 9 10 6 N 0.000000 7 N 5.282381 0.000000 8 N 7.124619 2.269315 0.000000 9 N 7.620521 11.151116 13.294949 0.000000 10 C 3.259564 2.981926 4.402400 10.471786 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661381 2.431656 3.608399 10.608491 1.545997 13 C 4.680508 3.328912 4.134721 11.886441 1.529507 14 C 2.976530 5.407427 6.876424 10.042919 2.541845 15 C 1.301390 4.945003 6.490369 8.878695 2.539504 16 C 5.548851 4.139132 4.254148 12.994202 2.566535 17 C 5.484107 3.630431 4.466700 12.256819 2.548548 18 C 1.377976 6.117401 7.906083 6.863421 4.428364 19 C 6.873100 5.025343 4.696991 14.280727 3.858750 20 C 6.819288 4.602780 4.891163 13.600069 3.841613 21 C 6.177106 2.211265 1.325379 12.734226 3.512920 22 C 2.318875 6.444842 7.936818 7.764959 4.747964 23 C 7.395707 5.194957 4.979759 14.531233 4.325176 24 C 2.452690 6.938218 8.890379 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343229 4.069024 26 C 3.742659 7.995539 9.862986 4.835584 6.807063 27 C 2.837468 6.983487 9.106366 4.835961 5.722284 28 C 4.879081 8.940578 10.899104 3.515387 7.935323 29 C 4.221964 8.044149 10.216738 3.514515 7.022737 30 C 5.079098 8.969967 11.069657 2.592845 8.037583 31 C 6.469244 10.143346 12.273350 1.169492 9.363378 32 H 3.324360 4.945860 5.916979 10.938205 2.137569 33 H 3.112326 2.718751 4.223326 9.656666 2.161821 34 H 4.066686 3.309073 3.924190 11.201123 2.202358 35 H 2.752089 5.345903 7.080551 9.272812 2.816386 36 H 4.023640 5.499849 6.754233 11.014937 2.759758 37 H 3.183555 6.416972 7.837752 10.016546 3.494627 38 H 3.848432 2.036526 4.123273 9.901556 1.933712 39 H 5.242451 3.559053 4.831381 11.546928 2.716156 40 H 7.614865 5.836249 5.196493 15.126064 4.719998 41 H 7.550351 5.200564 5.515509 13.995625 4.713466 42 H 6.480414 3.238616 2.156087 13.286299 3.897754 43 H 3.361932 7.264604 8.658355 7.724193 5.755661 44 H 7.321739 2.102269 2.148522 12.603883 4.910094 45 H 4.100911 8.245057 9.945229 5.638849 7.038400 46 H 2.461076 6.383272 8.545292 5.654534 5.008263 47 H 5.844816 9.812745 11.704408 3.497500 8.886342 48 H 4.853849 8.324536 10.557082 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047423 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821074 4.502923 17 C 3.561694 3.647740 1.396625 3.591209 4.895332 18 C 3.667859 4.465207 5.896817 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841726 5.842334 20 C 4.741378 4.805370 2.441106 4.652812 6.155533 21 C 4.798639 2.532084 3.406115 5.983010 5.410081 22 C 3.907407 4.485215 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164312 6.528290 24 C 4.932439 5.641507 7.049992 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687687 8.310162 6.611717 4.721860 27 C 5.227074 6.045965 7.132039 5.283661 4.131784 28 C 7.355679 7.865604 9.434815 7.672053 5.972257 29 C 6.590778 7.325847 8.410813 6.556582 5.516016 30 C 7.549347 8.154533 9.488186 7.656226 6.312984 31 C 8.920782 9.492496 10.793676 8.952397 7.719250 32 H 1.095860 2.801122 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055708 35 H 2.162059 4.182804 3.502145 1.090987 2.748555 36 H 2.167795 4.228196 2.671636 1.092982 3.441528 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769156 3.741905 39 H 3.744028 3.893872 2.131677 3.594077 4.909496 40 H 5.173009 5.056529 3.427959 5.629084 6.493677 41 H 5.621571 5.718152 3.426278 5.354443 7.007223 42 H 4.941384 2.866116 3.708875 6.203373 5.552295 43 H 4.942714 5.336985 7.144181 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234660 7.034376 45 H 6.337544 6.752516 8.532560 6.954212 4.842839 46 H 4.582209 5.547839 6.332994 4.472196 3.733398 47 H 8.292695 8.715640 10.397205 8.667906 6.866067 48 H 7.060906 7.837644 8.700741 6.854975 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785494 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402179 4.127077 6.925046 4.114158 4.741236 22 C 6.649482 7.239784 1.376703 8.010837 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779529 1.463878 9.287671 9.147627 25 C 4.567277 4.128198 7.414640 5.156694 4.759675 26 C 9.123957 9.107422 2.503355 10.490196 10.477673 27 C 8.196581 7.623553 2.482291 9.483076 8.981792 28 C 10.336068 10.121238 3.772442 11.691518 11.500133 29 C 9.523927 8.803140 3.759313 10.793063 10.149170 30 C 10.524844 9.993383 4.270597 11.838412 11.359651 31 C 11.873966 11.218395 5.693939 13.172099 12.572918 32 H 2.772143 3.861169 4.307452 4.003850 4.835294 33 H 4.134294 4.466960 3.699689 5.457696 5.719004 34 H 2.952221 4.199314 4.727009 4.237123 5.201555 35 H 4.537917 3.777420 4.084501 5.554210 4.932914 36 H 3.347707 2.967053 5.334133 4.131288 3.813445 37 H 4.555256 4.597712 4.284875 5.519658 5.551035 38 H 3.973699 2.853282 4.934939 5.020690 4.165386 39 H 3.352964 1.084760 6.559279 3.870448 2.148366 40 H 2.153575 3.868422 8.680666 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308108 4.620539 7.162072 3.951148 5.121071 43 H 7.562646 8.271637 2.221467 8.915856 9.539948 44 H 5.448613 4.657842 8.147896 5.913472 5.173051 45 H 9.206934 9.459355 2.733614 10.582669 10.810434 46 H 7.470135 6.706970 2.674757 8.704422 8.043692 47 H 11.248080 11.131767 4.647516 12.615417 12.512338 48 H 9.895693 8.926845 4.628932 11.105559 10.232333 21 22 23 24 25 21 C 0.000000 22 C 6.830811 0.000000 23 C 4.712826 8.830781 0.000000 24 C 8.028584 2.531803 9.800420 0.000000 25 C 2.088026 7.664166 5.218724 8.242007 0.000000 26 C 8.987561 3.009860 11.079727 1.404598 9.261151 27 C 8.382603 3.777857 9.803303 1.404067 8.287911 28 C 10.113122 4.392558 12.197018 2.426399 10.192308 29 C 9.577637 4.954253 11.044892 2.426747 9.312877 30 C 10.390033 5.209883 12.190092 2.806823 10.223483 31 C 11.663823 6.608801 13.463978 4.230176 11.362838 32 H 4.769411 4.220689 4.865255 5.680620 5.927813 33 H 3.261387 3.777097 6.106423 4.772553 3.893306 34 H 2.650042 4.435323 5.188731 6.037725 4.135321 35 H 6.311302 4.899385 5.688738 4.866805 6.504461 36 H 5.949548 5.809695 4.298548 6.363707 6.447207 37 H 6.865287 4.714208 5.933411 5.295506 7.529832 38 H 3.739933 5.586810 5.063411 5.680980 3.226327 39 H 4.611069 7.203527 3.373340 7.386075 4.187528 40 H 4.581871 8.530304 2.162904 10.014672 5.867549 41 H 5.565228 9.384221 2.144960 9.807362 5.254035 42 H 1.081383 6.873666 4.810208 8.374308 3.149098 43 H 7.545311 1.080707 9.798956 2.938017 8.440661 44 H 3.132591 8.506059 5.763972 8.849601 1.081014 45 H 8.994400 2.702581 11.292853 2.164344 9.474668 46 H 7.864778 4.051359 8.926024 2.148191 7.686675 47 H 10.907947 5.048917 13.172279 3.409713 11.036758 48 H 10.014723 5.899605 11.226379 3.410428 9.560361 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423353 32 H 6.801573 6.138969 8.069403 7.517316 8.391092 33 H 5.747315 5.237171 6.895187 6.474836 7.219715 34 H 6.980734 6.633865 8.245595 7.953589 8.685527 35 H 6.244847 4.596407 7.173157 5.787542 6.985188 36 H 7.692367 6.284769 8.739674 7.524258 8.673986 37 H 6.527731 5.374588 7.590568 6.620293 7.638484 38 H 6.927987 5.496026 7.831784 6.592592 7.692369 39 H 8.742091 7.057051 9.650017 8.146832 9.392448 40 H 11.161124 10.312301 12.409131 11.648438 12.641550 41 H 11.164479 9.507730 12.112961 10.597571 11.862534 42 H 9.276592 8.867999 10.477283 10.116442 10.869427 43 H 2.893352 4.318026 4.226318 5.310338 5.280351 44 H 9.867910 8.764578 10.700653 9.687765 10.624677 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546099 3.311394 0.000000 34 H 10.061592 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287666 4.715515 0.000000 36 H 9.943784 2.496119 4.740909 4.513020 1.773172 37 H 8.929327 2.486957 4.912022 4.842226 1.770630 38 H 8.879529 4.030813 2.561973 3.493696 3.465354 39 H 10.550916 4.311969 4.500811 4.652671 3.455725 40 H 14.000648 4.536969 6.138537 4.707767 6.437373 41 H 13.013013 5.810918 6.567350 6.204280 5.485097 42 H 12.187176 4.674191 3.655985 2.544574 6.692951 43 H 6.607743 5.156987 4.584955 5.190197 5.964521 44 H 11.681456 6.870159 4.781392 5.187326 7.118439 45 H 4.579974 6.829734 5.822017 6.887408 6.744418 46 H 4.593712 5.575038 4.867194 6.222739 3.671465 47 H 2.674480 8.946549 7.720763 9.032052 8.214302 48 H 2.673213 8.048995 7.046303 8.555533 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119405 4.649210 2.380427 0.000000 40 H 4.944733 6.183248 5.997474 4.953119 0.000000 41 H 4.480634 6.246565 4.717190 2.499204 4.300363 42 H 6.157281 6.977072 4.550375 5.269083 4.181324 43 H 6.856002 5.696092 6.559569 8.254977 9.369698 44 H 7.140079 8.291955 3.748232 4.555856 6.653069 45 H 8.034755 6.818908 7.355797 9.205034 11.167766 46 H 5.409738 4.671949 4.715051 6.089805 9.581729 47 H 9.745106 8.545838 8.813009 10.686381 13.296537 48 H 7.740612 6.970142 6.780673 8.170961 12.014755 41 42 43 44 45 41 H 0.000000 42 H 6.034347 0.000000 43 H 10.423568 7.522695 0.000000 44 H 5.465057 4.165554 9.284427 0.000000 45 H 11.571652 9.171317 2.215340 10.154819 0.000000 46 H 8.520466 8.398812 4.799555 8.140143 4.297844 47 H 13.147925 11.231776 4.669472 11.549546 2.454400 48 H 10.575699 10.629444 6.335625 9.837684 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935730 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926852598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3345 2940. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000004173 -0.000002016 2 9 -0.000000188 -0.000003016 -0.000001996 3 9 0.000000313 0.000001969 -0.000002414 4 8 0.000000141 0.000001813 0.000000695 5 7 -0.000000224 -0.000001637 0.000003074 6 7 0.000000063 -0.000000248 -0.000001228 7 7 -0.000000169 0.000000256 0.000004317 8 7 -0.000000308 -0.000001687 0.000005031 9 7 0.000000227 0.000003312 0.000002392 10 6 0.000000033 0.000000048 -0.000000278 11 6 0.000000049 -0.000000490 -0.000002361 12 6 -0.000000208 -0.000001916 0.000001290 13 6 0.000000115 0.000000565 -0.000000860 14 6 0.000000289 0.000001473 -0.000003792 15 6 -0.000000059 -0.000001343 -0.000001847 16 6 -0.000000057 -0.000000992 -0.000001697 17 6 0.000000227 0.000002618 -0.000000630 18 6 -0.000000098 -0.000001537 -0.000000861 19 6 0.000000021 -0.000000556 -0.000002294 20 6 0.000000319 0.000003108 -0.000001072 21 6 -0.000000457 -0.000002493 0.000003499 22 6 -0.000000289 -0.000003626 -0.000001248 23 6 0.000000197 0.000001503 -0.000001909 24 6 -0.000000048 -0.000000511 -0.000000170 25 6 -0.000000234 0.000000044 0.000005560 26 6 -0.000000211 -0.000001731 0.000000210 27 6 0.000000147 0.000001723 0.000000183 28 6 -0.000000111 -0.000000765 0.000000937 29 6 0.000000178 0.000002711 0.000000757 30 6 0.000000127 0.000001483 0.000001170 31 6 0.000000121 0.000002481 0.000001869 32 1 -0.000000037 -0.000001747 -0.000003182 33 1 -0.000000249 -0.000001971 0.000001967 34 1 -0.000000335 -0.000003387 0.000000523 35 1 0.000000370 0.000002740 -0.000002987 36 1 0.000000355 0.000002100 -0.000004198 37 1 0.000000308 0.000001056 -0.000005288 38 1 0.000000081 0.000001943 0.000002163 39 1 0.000000357 0.000003842 0.000000060 40 1 -0.000000045 -0.000001811 -0.000002886 41 1 0.000000470 0.000004720 -0.000000862 42 1 -0.000000461 -0.000004057 0.000002633 43 1 -0.000000426 -0.000004973 -0.000001058 44 1 -0.000000157 0.000001208 0.000006773 45 1 -0.000000300 -0.000003449 0.000000047 46 1 0.000000263 0.000002673 -0.000000203 47 1 -0.000000199 -0.000001714 0.000001205 48 1 0.000000376 0.000004440 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000013 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 Trust test= 0.00D+00 RLast= 4.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00315 0.00487 0.00544 Eigenvalues --- 0.00726 0.00995 0.01330 0.01392 0.01544 Eigenvalues --- 0.01636 0.01805 0.01913 0.02030 0.02043 Eigenvalues --- 0.02110 0.02121 0.02128 0.02158 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02342 Eigenvalues --- 0.02413 0.02468 0.02809 0.02903 0.03899 Eigenvalues --- 0.04679 0.04957 0.05161 0.05454 0.05628 Eigenvalues --- 0.05667 0.05845 0.06023 0.06651 0.06902 Eigenvalues --- 0.07815 0.07901 0.08388 0.09250 0.12708 Eigenvalues --- 0.14451 0.15263 0.15635 0.15985 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16014 Eigenvalues --- 0.16022 0.16060 0.16108 0.16394 0.17415 Eigenvalues --- 0.17871 0.19044 0.19559 0.21010 0.21986 Eigenvalues --- 0.22452 0.22820 0.23182 0.23539 0.23846 Eigenvalues --- 0.24092 0.24541 0.24565 0.24887 0.24977 Eigenvalues --- 0.25079 0.25517 0.25982 0.26286 0.27175 Eigenvalues --- 0.27434 0.28454 0.29349 0.30245 0.31437 Eigenvalues --- 0.32200 0.33110 0.33391 0.34009 0.34360 Eigenvalues --- 0.34488 0.34557 0.34654 0.34857 0.35236 Eigenvalues --- 0.35343 0.35378 0.35417 0.35533 0.35617 Eigenvalues --- 0.35644 0.35693 0.35934 0.36002 0.36326 Eigenvalues --- 0.36746 0.41251 0.41657 0.42310 0.42436 Eigenvalues --- 0.42628 0.43382 0.45073 0.45376 0.45891 Eigenvalues --- 0.46387 0.46700 0.47021 0.47295 0.47474 Eigenvalues --- 0.48037 0.48319 0.48728 0.50035 0.51104 Eigenvalues --- 0.52272 0.53089 0.54687 0.55114 0.59129 Eigenvalues --- 0.62480 0.64769 1.22124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.59861109D-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= 1.42042586D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57214 0.00000 0.00000 0.00000 0.00000 2.57214 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 -0.00000 -0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 0.00000 0.00000 0.00000 0.00000 2.65256 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 -0.00000 -0.00000 2.26728 A6 1.95068 -0.00000 0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 0.00000 0.00000 0.00000 0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 -0.00000 0.00000 -0.00000 -0.00000 1.87854 A21 1.93248 0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89961 0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 -0.00000 0.00000 -0.00000 -0.00000 2.11315 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 A44 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 -0.00000 0.00000 -0.00000 -0.00000 2.08206 A47 2.19992 -0.00000 0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09487 0.00000 0.00000 0.00000 0.00000 2.09487 A54 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10408 -0.00000 0.00000 -0.00000 -0.00000 2.10408 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08396 -0.00000 0.00000 -0.00000 -0.00000 2.08396 A62 2.13113 0.00000 0.00000 0.00000 0.00000 2.13113 A63 2.12122 -0.00000 0.00000 0.00000 0.00000 2.12122 A64 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 0.00000 0.00000 0.00000 0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 -0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A71 2.07396 -0.00000 0.00000 -0.00000 -0.00000 2.07396 A72 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A73 2.07348 0.00000 0.00000 0.00000 0.00000 2.07348 A74 2.09842 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A75 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A76 2.09991 0.00000 0.00000 0.00000 0.00000 2.09991 A77 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A78 2.09267 -0.00000 0.00000 -0.00000 -0.00000 2.09267 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A81 2.08840 -0.00000 0.00000 -0.00000 -0.00000 2.08840 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09770 0.00000 0.00000 0.00000 0.00000 2.09770 A84 3.14218 0.00000 0.00000 0.00000 0.00000 3.14218 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12958 0.00000 0.00000 0.00000 0.00000 -3.12958 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13634 -0.00000 0.00000 0.00000 0.00000 -3.13634 D5 -2.87978 0.00000 0.00000 -0.00000 -0.00000 -2.87978 D6 -0.80471 -0.00000 0.00000 -0.00000 -0.00000 -0.80471 D7 1.31819 -0.00000 0.00000 -0.00000 -0.00000 1.31819 D8 3.00426 -0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 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D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.465172D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761982 -1.455938 2.590361 2 9 0 -3.561575 -1.046954 1.719174 3 9 0 -6.947934 -0.992627 -1.521494 4 8 0 -0.807802 0.398216 -1.194845 5 7 0 -2.256835 1.996803 0.866953 6 7 0 1.600806 -1.023288 0.196113 7 7 0 -2.030686 2.790711 -0.215268 8 7 0 -3.938345 3.410137 0.846306 9 7 0 8.794329 0.587303 -1.735616 10 6 0 -1.523859 -0.145793 -0.105925 11 6 0 -0.842226 -1.500988 0.250487 12 6 0 -1.428111 0.829447 1.089837 13 6 0 -2.985931 -0.386777 -0.484957 14 6 0 -0.760059 -2.410773 -0.970476 15 6 0 0.517372 -1.309114 0.857995 16 6 0 -3.939320 -0.824078 0.434980 17 6 0 -3.439384 -0.163217 -1.786864 18 6 0 2.690225 -0.895025 1.030099 19 6 0 -5.271881 -1.034889 0.121645 20 6 0 -4.766076 -0.362092 -2.155128 21 6 0 -3.400026 2.371755 1.469688 22 6 0 2.418201 -1.093293 2.365016 23 6 0 -5.660568 -0.795969 -1.188541 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068483 3.618070 -0.172455 26 6 0 5.138323 -0.426430 1.262524 27 6 0 4.131986 -0.414897 -0.932698 28 6 0 6.369663 -0.127663 0.707285 29 6 0 5.358971 -0.116133 -1.500426 30 6 0 6.491020 0.029982 -0.683471 31 6 0 7.755531 0.336213 -1.260680 32 1 0 -1.480881 -1.969967 1.007512 33 1 0 -0.388192 1.150040 1.199658 34 1 0 -1.755130 0.369006 2.022895 35 1 0 -0.120133 -1.965621 -1.733750 36 1 0 -1.752180 -2.572916 -1.399449 37 1 0 -0.343158 -3.381810 -0.694617 38 1 0 -1.067721 1.334346 -1.263668 39 1 0 -2.718096 0.171424 -2.524742 40 1 0 -5.976002 -1.370112 0.872773 41 1 0 -5.106198 -0.186370 -3.168924 42 1 0 -3.783646 1.870493 2.347731 43 1 0 3.092394 -1.056867 3.208856 44 1 0 -3.189177 4.403582 -0.905254 45 1 0 5.064194 -0.543750 2.339115 46 1 0 3.253761 -0.528309 -1.558776 47 1 0 7.242954 -0.014352 1.340706 48 1 0 5.451039 0.005814 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429377 0.000000 3 F 8.750132 4.687463 0.000000 4 O 4.497765 4.261841 6.304154 0.000000 5 N 4.899471 3.419515 6.053741 2.984324 0.000000 6 N 2.573565 5.382421 8.719637 3.123592 4.944934 7 N 5.805564 4.562166 6.340284 2.859904 1.361115 8 N 6.986665 4.557357 5.835103 4.799819 2.196682 9 N 9.349198 12.933472 15.822795 9.619204 11.440641 10 C 3.769815 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503008 2.910088 6.372398 2.406349 1.448855 13 C 4.964628 2.371790 4.139919 2.421653 2.835612 14 C 3.988469 4.116152 6.372170 2.818340 5.004320 15 C 1.755700 4.177100 7.841742 2.980808 4.315715 16 C 5.210293 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291495 9.970670 4.342700 5.732599 19 C 6.532943 2.340383 2.347519 4.869799 4.340178 20 C 7.367197 4.114617 2.357874 4.143446 4.581883 21 C 5.764499 3.431605 5.731831 4.208826 1.345646 22 C 1.710367 6.014730 10.140985 5.030339 5.800763 23 C 7.480963 3.594937 1.344188 4.997545 4.859016 24 C 3.975581 7.679319 11.131292 5.174388 6.776417 25 C 6.931895 5.058047 6.174833 4.064901 2.089891 26 C 4.687793 8.733945 12.415673 6.486533 7.792105 27 C 4.985242 8.162279 11.110584 5.013121 7.062016 28 C 6.062704 10.024893 13.530484 7.443833 8.885680 29 C 6.297772 9.529344 12.338095 6.195726 8.250423 30 C 6.763713 10.391687 13.503832 7.325974 9.099295 31 C 8.182423 11.784293 14.765693 8.563810 10.369756 32 H 2.792861 2.384890 6.102436 3.303287 4.044395 33 H 3.169869 3.894488 7.417945 2.544594 2.078348 34 H 3.160425 2.315260 6.432880 3.354421 2.058552 35 H 4.442504 4.960862 6.900046 2.520125 5.199034 36 H 4.846363 3.915135 5.432133 3.124314 5.125777 37 H 3.965021 4.651467 7.072127 3.841187 5.918626 38 H 5.097748 4.559303 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953984 2.578815 2.611448 5.840575 5.016807 41 H 8.319658 5.198074 2.599243 4.766019 5.401243 42 H 5.637973 2.992640 5.760302 4.855213 2.130683 43 H 2.443893 6.818691 11.099032 6.059817 6.589663 44 H 7.884476 6.060911 6.605079 4.668808 3.130904 45 H 4.405024 8.662645 12.625252 6.917840 7.887911 46 H 4.927960 7.580418 10.212323 4.181768 6.528937 47 H 6.755946 10.860356 14.509669 8.450675 9.721892 48 H 7.127423 10.038501 12.483602 6.421108 8.672902 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124619 2.269315 0.000000 9 N 7.620521 11.151116 13.294950 0.000000 10 C 3.259564 2.981926 4.402399 10.471787 0.000000 11 C 2.489891 4.477504 5.836103 10.058267 1.558271 12 C 3.661381 2.431656 3.608399 10.608491 1.545997 13 C 4.680508 3.328913 4.134720 11.886441 1.529507 14 C 2.976530 5.407427 6.876423 10.042919 2.541845 15 C 1.301390 4.945003 6.490368 8.878695 2.539504 16 C 5.548851 4.139132 4.254146 12.994203 2.566536 17 C 5.484108 3.630432 4.466699 12.256820 2.548548 18 C 1.377976 6.117400 7.906082 6.863421 4.428363 19 C 6.873101 5.025343 4.696989 14.280727 3.858750 20 C 6.819289 4.602780 4.891161 13.600071 3.841613 21 C 6.177106 2.211265 1.325379 12.734226 3.512920 22 C 2.318875 6.444840 7.936816 7.764959 4.747963 23 C 7.395708 5.194957 4.979757 14.531234 4.325176 24 C 2.452690 6.938218 8.890379 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343230 4.069023 26 C 3.742659 7.995534 9.862981 4.835584 6.807061 27 C 2.837468 6.983492 9.106371 4.835961 5.722286 28 C 4.879081 8.940574 10.899100 3.515387 7.935321 29 C 4.221964 8.044153 10.216742 3.514515 7.022739 30 C 5.079098 8.969967 11.069658 2.592845 8.037583 31 C 6.469244 10.143346 12.273350 1.169492 9.363379 32 H 3.324360 4.945861 5.916978 10.938205 2.137569 33 H 3.112326 2.718751 4.223326 9.656665 2.161821 34 H 4.066685 3.309073 3.924190 11.201122 2.202358 35 H 2.752089 5.345904 7.080550 9.272813 2.816386 36 H 4.023640 5.499850 6.754232 11.014937 2.759758 37 H 3.183555 6.416973 7.837751 10.016546 3.494627 38 H 3.848433 2.036527 4.123273 9.901557 1.933712 39 H 5.242452 3.559054 4.831379 11.546930 2.716156 40 H 7.614866 5.836249 5.196491 15.126064 4.719998 41 H 7.550352 5.200565 5.515507 13.995627 4.713466 42 H 6.480413 3.238616 2.156087 13.286299 3.897753 43 H 3.361932 7.264601 8.658352 7.724193 5.755660 44 H 7.321739 2.102269 2.148522 12.603884 4.910094 45 H 4.100911 8.245048 9.945220 5.638849 7.038397 46 H 2.461076 6.383281 8.545300 5.654534 5.008267 47 H 5.844816 9.812738 11.704401 3.497500 8.886339 48 H 4.853849 8.324543 10.557089 3.495641 7.400422 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047424 0.000000 15 C 1.501462 2.900362 3.863593 2.487728 0.000000 16 C 3.175570 3.077200 1.395159 3.821075 4.502922 17 C 3.561694 3.647741 1.396625 3.591209 4.895332 18 C 3.667859 4.465206 5.896817 4.266645 2.218644 19 C 4.455973 4.380379 2.452261 4.841727 5.842334 20 C 4.741378 4.805370 2.441106 4.652813 6.155533 21 C 4.798638 2.532084 3.406114 5.983010 5.410081 22 C 3.907407 4.485212 6.150297 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164313 6.528290 24 C 4.932439 5.641505 7.049991 5.295448 3.580022 25 C 5.598201 3.472840 4.017869 6.504814 6.180399 26 C 6.160021 6.687683 8.310160 6.611719 4.721860 27 C 5.227074 6.045967 7.132041 5.283660 4.131784 28 C 7.355679 7.865601 9.434814 7.672054 5.972256 29 C 6.590779 7.325849 8.410815 6.556581 5.516016 30 C 7.549347 8.154532 9.488187 7.656227 6.312984 31 C 8.920782 9.492496 10.793676 8.952398 7.719250 32 H 1.095860 2.801122 2.645586 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055707 35 H 2.162059 4.182804 3.502146 1.090987 2.748555 36 H 2.167795 4.228196 2.671636 1.092982 3.441528 37 H 2.163280 4.700647 3.999803 1.092161 2.728952 38 H 3.222210 2.433884 2.692246 3.769156 3.741906 39 H 3.744028 3.893872 2.131677 3.594078 4.909496 40 H 5.173009 5.056530 3.427959 5.629085 6.493677 41 H 5.621571 5.718152 3.426278 5.354444 7.007223 42 H 4.941383 2.866116 3.708873 6.203372 5.552294 43 H 4.942714 5.336983 7.144180 5.843054 3.495843 44 H 6.458163 4.456028 4.813056 7.234660 7.034376 45 H 6.337544 6.752509 8.532557 6.954214 4.842839 46 H 4.582209 5.547844 6.332998 4.472194 3.733398 47 H 8.292695 8.715635 10.397203 8.667907 6.866067 48 H 7.060907 7.837648 8.700744 6.854973 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656581 6.785494 0.000000 19 C 1.385041 2.785725 8.014985 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402177 4.127076 6.925045 4.114157 4.741234 22 C 6.649481 7.239783 1.376703 8.010836 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779530 1.463877 9.287671 9.147627 25 C 4.567276 4.128197 7.414640 5.156693 4.759675 26 C 9.123956 9.107421 2.503355 10.490194 10.477672 27 C 8.196583 7.623555 2.482291 9.483077 8.981795 28 C 10.336067 10.121237 3.772442 11.691517 11.500132 29 C 9.523928 8.803143 3.759313 10.793065 10.149173 30 C 10.524845 9.993384 4.270597 11.838412 11.359653 31 C 11.873967 11.218396 5.693939 13.172099 12.572919 32 H 2.772143 3.861168 4.307452 4.003850 4.835293 33 H 4.134294 4.466960 3.699688 5.457696 5.719004 34 H 2.952221 4.199314 4.727007 4.237123 5.201555 35 H 4.537918 3.777421 4.084501 5.554211 4.932915 36 H 3.347708 2.967053 5.334134 4.131290 3.813445 37 H 4.555257 4.597712 4.284875 5.519658 5.551035 38 H 3.973699 2.853282 4.934939 5.020690 4.165385 39 H 3.352964 1.084760 6.559279 3.870448 2.148366 40 H 2.153575 3.868422 8.680665 1.082753 3.412947 41 H 3.841407 2.165386 8.883592 3.402247 1.083672 42 H 3.308106 4.620538 7.162070 3.951145 5.121069 43 H 7.562644 8.271636 2.221467 8.915854 9.539947 44 H 5.448612 4.657842 8.147895 5.913471 5.173050 45 H 9.206931 9.459353 2.733614 10.582667 10.810431 46 H 7.470138 6.706974 2.674757 8.704424 8.043696 47 H 11.248078 11.131766 4.647516 12.615415 12.512337 48 H 9.895695 8.926849 4.628932 11.105561 10.232337 21 22 23 24 25 21 C 0.000000 22 C 6.830808 0.000000 23 C 4.712824 8.830781 0.000000 24 C 8.028583 2.531803 9.800420 0.000000 25 C 2.088026 7.664164 5.218724 8.242006 0.000000 26 C 8.987556 3.009860 11.079726 1.404598 9.261146 27 C 8.382607 3.777857 9.803305 1.404067 8.287916 28 C 10.113118 4.392558 12.197017 2.426399 10.192304 29 C 9.577640 4.954252 11.044894 2.426747 9.312881 30 C 10.390033 5.209882 12.190093 2.806823 10.223483 31 C 11.663823 6.608801 13.463979 4.230176 11.362838 32 H 4.769410 4.220689 4.865255 5.680620 5.927813 33 H 3.261388 3.777095 6.106423 4.772552 3.893306 34 H 2.650043 4.435320 5.188732 6.037723 4.135321 35 H 6.311302 4.899386 5.688739 4.866805 6.504461 36 H 5.949548 5.809695 4.298549 6.363708 6.447207 37 H 6.865287 4.714209 5.933412 5.295506 7.529831 38 H 3.739933 5.586810 5.063411 5.680980 3.226327 39 H 4.611068 7.203527 3.373340 7.386076 4.187528 40 H 4.581869 8.530303 2.162904 10.014672 5.867548 41 H 5.565227 9.384221 2.144960 9.807362 5.254034 42 H 1.081383 6.873663 4.810206 8.374307 3.149098 43 H 7.545308 1.080707 9.798955 2.938017 8.440658 44 H 3.132590 8.506057 5.763971 8.849601 1.081014 45 H 8.994392 2.702581 11.292851 2.164344 9.474659 46 H 7.864785 4.051359 8.926028 2.148191 7.686684 47 H 10.907940 5.048917 13.172277 3.409713 11.036752 48 H 10.014729 5.899605 11.226382 3.410428 9.560370 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747310 5.237173 6.895183 6.474838 7.219713 34 H 6.980729 6.633866 8.245591 7.953590 8.685525 35 H 6.244848 4.596406 7.173158 5.787541 6.985189 36 H 7.692368 6.284768 8.739675 7.524257 8.673986 37 H 6.527733 5.374586 7.590571 6.620291 7.638484 38 H 6.927984 5.496030 7.831782 6.592595 7.692370 39 H 8.742090 7.057054 9.650016 8.146835 9.392449 40 H 11.161123 10.312303 12.409130 11.648440 12.641550 41 H 11.164478 9.507733 12.112961 10.597574 11.862535 42 H 9.276587 8.868002 10.477278 10.116444 10.869426 43 H 2.893352 4.318026 4.226318 5.310338 5.280351 44 H 9.867905 8.764584 10.700648 9.687770 10.624678 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546098 3.311394 0.000000 34 H 10.061591 2.564568 1.776585 0.000000 35 H 8.218778 3.060420 4.287666 4.715515 0.000000 36 H 9.943784 2.496119 4.740909 4.513020 1.773172 37 H 8.929327 2.486957 4.912022 4.842226 1.770630 38 H 8.879530 4.030813 2.561973 3.493696 3.465354 39 H 10.550918 4.311969 4.500811 4.652671 3.455726 40 H 14.000648 4.536969 6.138537 4.707767 6.437374 41 H 13.013015 5.810918 6.567350 6.204280 5.485098 42 H 12.187175 4.674189 3.655986 2.544574 6.692950 43 H 6.607743 5.156987 4.584952 5.190193 5.964522 44 H 11.681457 6.870159 4.781392 5.187326 7.118439 45 H 4.579974 6.829734 5.822009 6.887401 6.744419 46 H 4.593712 5.575038 4.867200 6.222743 3.671463 47 H 2.674480 8.946550 7.720757 9.032046 8.214303 48 H 2.673213 8.048995 7.046306 8.555535 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969083 4.805303 0.000000 39 H 3.119404 4.649210 2.380427 0.000000 40 H 4.944735 6.183249 5.997474 4.953119 0.000000 41 H 4.480635 6.246566 4.717190 2.499204 4.300363 42 H 6.157280 6.977071 4.550374 5.269082 4.181321 43 H 6.856003 5.696093 6.559568 8.254977 9.369696 44 H 7.140079 8.291955 3.748232 4.555856 6.653068 45 H 8.034757 6.818912 7.355792 9.205032 11.167764 46 H 5.409736 4.671944 4.715059 6.089810 9.581731 47 H 9.745108 8.545842 8.813006 10.686380 13.296535 48 H 7.740610 6.970138 6.780680 8.170966 12.014757 41 42 43 44 45 41 H 0.000000 42 H 6.034345 0.000000 43 H 10.423568 7.522692 0.000000 44 H 5.465056 4.165554 9.284424 0.000000 45 H 11.571650 9.171309 2.215340 10.154810 0.000000 46 H 8.520470 8.398818 4.799555 8.140153 4.297844 47 H 13.147924 11.231769 4.669472 11.549538 2.454400 48 H 10.575703 10.629449 6.335625 9.837694 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935731 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8927593629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1349 250. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000291 -0.000004090 -0.000002095 2 9 -0.000000204 -0.000003008 -0.000002047 3 9 0.000000194 0.000001949 -0.000002444 4 8 0.000000108 0.000001869 0.000000728 5 7 -0.000000323 -0.000001465 0.000003018 6 7 -0.000000148 -0.000000266 -0.000001250 7 7 -0.000000196 0.000000040 0.000004514 8 7 -0.000000461 -0.000001575 0.000005138 9 7 0.000000083 0.000003282 0.000002459 10 6 -0.000000051 0.000000036 -0.000000252 11 6 0.000000079 -0.000000494 -0.000002315 12 6 -0.000000246 -0.000001792 0.000001309 13 6 0.000000009 0.000000529 -0.000000940 14 6 0.000000278 0.000001488 -0.000003791 15 6 -0.000000016 -0.000001391 -0.000001874 16 6 0.000000116 -0.000000940 -0.000001785 17 6 0.000000334 0.000002593 -0.000000439 18 6 -0.000000163 -0.000001497 -0.000000838 19 6 0.000000046 -0.000000579 -0.000002178 20 6 0.000000379 0.000003136 -0.000001131 21 6 -0.000000177 -0.000002778 0.000003440 22 6 -0.000000303 -0.000003719 -0.000001105 23 6 0.000000230 0.000001520 -0.000001941 24 6 -0.000000036 -0.000000504 -0.000000172 25 6 -0.000000132 0.000000073 0.000005423 26 6 -0.000000002 -0.000001698 0.000000318 27 6 0.000000175 0.000001740 -0.000000039 28 6 -0.000000087 -0.000000743 0.000000796 29 6 0.000000315 0.000002725 0.000000827 30 6 0.000000001 0.000001457 0.000001225 31 6 0.000000286 0.000002514 0.000001789 32 1 -0.000000009 -0.000001738 -0.000003212 33 1 -0.000000296 -0.000001990 0.000001969 34 1 -0.000000313 -0.000003366 0.000000483 35 1 0.000000361 0.000002727 -0.000002983 36 1 0.000000373 0.000002098 -0.000004197 37 1 0.000000306 0.000001057 -0.000005295 38 1 0.000000120 0.000001890 0.000002143 39 1 0.000000320 0.000003829 0.000000066 40 1 -0.000000066 -0.000001818 -0.000002878 41 1 0.000000451 0.000004718 -0.000000869 42 1 -0.000000486 -0.000004009 0.000002619 43 1 -0.000000377 -0.000004979 -0.000001041 44 1 -0.000000179 0.000001251 0.000006753 45 1 -0.000000340 -0.000003470 0.000000078 46 1 0.000000217 0.000002671 -0.000000191 47 1 -0.000000229 -0.000001724 0.000001209 48 1 0.000000351 0.000004440 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000035 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00231 0.00313 0.00487 0.00541 Eigenvalues --- 0.00727 0.00995 0.01330 0.01392 0.01543 Eigenvalues --- 0.01636 0.01805 0.01914 0.02030 0.02043 Eigenvalues --- 0.02110 0.02120 0.02128 0.02158 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02341 Eigenvalues --- 0.02413 0.02468 0.02812 0.02906 0.03898 Eigenvalues --- 0.04685 0.04957 0.05163 0.05455 0.05628 Eigenvalues --- 0.05667 0.05852 0.06026 0.06656 0.06896 Eigenvalues --- 0.07813 0.07901 0.08387 0.09250 0.12707 Eigenvalues --- 0.14444 0.15262 0.15644 0.15985 0.15998 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16013 Eigenvalues --- 0.16021 0.16059 0.16112 0.16397 0.17409 Eigenvalues --- 0.17863 0.19043 0.19546 0.21016 0.21987 Eigenvalues --- 0.22448 0.22827 0.23183 0.23543 0.23839 Eigenvalues --- 0.24090 0.24534 0.24563 0.24889 0.24977 Eigenvalues --- 0.25080 0.25507 0.25983 0.26275 0.27175 Eigenvalues --- 0.27446 0.28453 0.29348 0.30239 0.31460 Eigenvalues --- 0.32198 0.33119 0.33389 0.33997 0.34357 Eigenvalues --- 0.34488 0.34557 0.34655 0.34857 0.35229 Eigenvalues --- 0.35343 0.35377 0.35422 0.35532 0.35618 Eigenvalues --- 0.35644 0.35694 0.35927 0.35998 0.36354 Eigenvalues --- 0.36736 0.41296 0.41692 0.42299 0.42409 Eigenvalues --- 0.42664 0.43376 0.45097 0.45371 0.45888 Eigenvalues --- 0.46467 0.46703 0.47037 0.47305 0.47466 Eigenvalues --- 0.48040 0.48314 0.48715 0.50030 0.51026 Eigenvalues --- 0.52277 0.53083 0.54697 0.55136 0.59116 Eigenvalues --- 0.62483 0.64886 1.22220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.59462716D-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= 1.43094660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 -0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 A1 1.55798 0.00000 0.00000 0.00000 0.00000 1.55798 A2 1.86441 0.00000 0.00000 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D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.034294D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455935 2.590364 2 9 0 -3.561577 -1.046953 1.719173 3 9 0 -6.947931 -0.992630 -1.521500 4 8 0 -0.807801 0.398216 -1.194843 5 7 0 -2.256837 1.996805 0.866953 6 7 0 1.600806 -1.023286 0.196115 7 7 0 -2.030688 2.790711 -0.215269 8 7 0 -3.938347 3.410139 0.846304 9 7 0 8.794327 0.587302 -1.735620 10 6 0 -1.523859 -0.145792 -0.105923 11 6 0 -0.842225 -1.500986 0.250491 12 6 0 -1.428113 0.829449 1.089839 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410773 -0.970472 15 6 0 0.517372 -1.309112 0.857998 16 6 0 -3.939321 -0.824079 0.434979 17 6 0 -3.439382 -0.163218 -1.786865 18 6 0 2.690226 -0.895024 1.030100 19 6 0 -5.271881 -1.034891 0.121642 20 6 0 -4.766073 -0.362095 -2.155131 21 6 0 -3.400028 2.371757 1.469687 22 6 0 2.418203 -1.093292 2.365018 23 6 0 -5.660566 -0.795972 -1.188545 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618070 -0.172457 26 6 0 5.138326 -0.426439 1.262522 27 6 0 4.131984 -0.414889 -0.932698 28 6 0 6.369665 -0.127671 0.707282 29 6 0 5.358969 -0.116125 -1.500427 30 6 0 6.491020 0.029981 -0.683474 31 6 0 7.755530 0.336212 -1.260684 32 1 0 -1.480881 -1.969965 1.007517 33 1 0 -0.388195 1.150042 1.199662 34 1 0 -1.755134 0.369008 2.022897 35 1 0 -0.120134 -1.965621 -1.733746 36 1 0 -1.752179 -2.572917 -1.399444 37 1 0 -0.343158 -3.381809 -0.694611 38 1 0 -1.067720 1.334347 -1.263666 39 1 0 -2.718093 0.171423 -2.524741 40 1 0 -5.976003 -1.370114 0.872769 41 1 0 -5.106193 -0.186373 -3.168928 42 1 0 -3.783649 1.870497 2.347731 43 1 0 3.092396 -1.056866 3.208857 44 1 0 -3.189178 4.403582 -0.905256 45 1 0 5.064199 -0.543766 2.339113 46 1 0 3.253757 -0.528296 -1.558774 47 1 0 7.242958 -0.014368 1.340702 48 1 0 5.451035 0.005827 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429380 0.000000 3 F 8.750135 4.687463 0.000000 4 O 4.497764 4.261841 6.304154 0.000000 5 N 4.899473 3.419516 6.053742 2.984324 0.000000 6 N 2.573565 5.382422 8.719636 3.123590 4.944935 7 N 5.805565 4.562166 6.340283 2.859903 1.361115 8 N 6.986667 4.557359 5.835107 4.799820 2.196682 9 N 9.349198 12.933474 15.822792 9.619202 11.440643 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823048 12 C 3.503009 2.910088 6.372398 2.406350 1.448855 13 C 4.964630 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116150 6.372168 2.818341 5.004320 15 C 1.755700 4.177101 7.841742 2.980806 4.315716 16 C 5.210296 1.357025 3.592764 3.735872 3.312814 17 C 6.203444 3.617764 3.615005 2.755162 3.620339 18 C 2.543062 6.291497 9.970670 4.342698 5.732601 19 C 6.532946 2.340383 2.347519 4.869799 4.340179 20 C 7.367198 4.114617 2.357874 4.143446 4.581883 21 C 5.764502 3.431607 5.731834 4.208827 1.345646 22 C 1.710367 6.014734 10.140987 5.030338 5.800767 23 C 7.480965 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679322 11.131291 5.174387 6.776420 25 C 6.931897 5.058048 6.174835 4.064902 2.089891 26 C 4.687793 8.733950 12.415674 6.486534 7.792113 27 C 4.985243 8.162279 11.110580 5.013116 7.062014 28 C 6.062704 10.024898 13.530484 7.443833 8.885687 29 C 6.297772 9.529344 12.338091 6.195722 8.250422 30 C 6.763713 10.391689 13.503830 7.325972 9.099298 31 C 8.182423 11.784294 14.765690 8.563808 10.369759 32 H 2.792861 2.384890 6.102438 3.303287 4.044395 33 H 3.169870 3.894487 7.417945 2.544595 2.078348 34 H 3.160429 2.315260 6.432880 3.354421 2.058552 35 H 4.442503 4.960860 6.900042 2.520125 5.199034 36 H 4.846362 3.915131 5.432130 3.124315 5.125777 37 H 3.965021 4.651465 7.072125 3.841187 5.918626 38 H 5.097748 4.559303 6.329153 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953988 2.578815 2.611448 5.840575 5.016808 41 H 8.319659 5.198074 2.599244 4.766019 5.401243 42 H 5.637977 2.992643 5.760306 4.855214 2.130683 43 H 2.443894 6.818696 11.099035 6.059816 6.589668 44 H 7.884477 6.060911 6.605081 4.668809 3.130904 45 H 4.405024 8.662652 12.625256 6.917843 7.887923 46 H 4.927960 7.580416 10.212318 4.181760 6.528930 47 H 6.755946 10.860362 14.509671 8.450676 9.721902 48 H 7.127423 10.038499 12.483596 6.421102 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151118 13.294951 0.000000 10 C 3.259564 2.981926 4.402400 10.471787 0.000000 11 C 2.489891 4.477504 5.836104 10.058267 1.558271 12 C 3.661383 2.431656 3.608399 10.608494 1.545997 13 C 4.680507 3.328912 4.134722 11.886440 1.529507 14 C 2.976529 5.407427 6.876424 10.042918 2.541845 15 C 1.301389 4.945003 6.490369 8.878695 2.539504 16 C 5.548851 4.139131 4.254149 12.994202 2.566535 17 C 5.484106 3.630431 4.466702 12.256816 2.548548 18 C 1.377976 6.117402 7.906085 6.863422 4.428364 19 C 6.873100 5.025343 4.696992 14.280726 3.858750 20 C 6.819287 4.602780 4.891164 13.600066 3.841613 21 C 6.177107 2.211265 1.325379 12.734229 3.512921 22 C 2.318875 6.444842 7.936820 7.764959 4.747964 23 C 7.395707 5.194957 4.979761 14.531231 4.325176 24 C 2.452690 6.938220 8.890381 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343231 4.069024 26 C 3.742660 7.995541 9.862989 4.835584 6.807064 27 C 2.837468 6.983488 9.106367 4.835961 5.722284 28 C 4.879082 8.940581 10.899107 3.515387 7.935324 29 C 4.221964 8.044150 10.216739 3.514515 7.022737 30 C 5.079098 8.969969 11.069660 2.592845 8.037583 31 C 6.469244 10.143348 12.273352 1.169492 9.363379 32 H 3.324360 4.945860 5.916980 10.938205 2.137570 33 H 3.112328 2.718751 4.223326 9.656670 2.161821 34 H 4.066688 3.309073 3.924190 11.201127 2.202358 35 H 2.752088 5.345903 7.080551 9.272811 2.816386 36 H 4.023639 5.499849 6.754233 11.014936 2.759758 37 H 3.183554 6.416972 7.837752 10.016545 3.494627 38 H 3.848432 2.036527 4.123274 9.901555 1.933712 39 H 5.242449 3.559053 4.831382 11.546925 2.716156 40 H 7.614866 5.836249 5.196494 15.126064 4.719998 41 H 7.550349 5.200564 5.515510 13.995621 4.713466 42 H 6.480415 3.238616 2.156087 13.286302 3.897754 43 H 3.361932 7.264604 8.658356 7.724193 5.755662 44 H 7.321739 2.102269 2.148522 12.603884 4.910094 45 H 4.100911 8.245060 9.945233 5.638849 7.038402 46 H 2.461076 6.383272 8.545292 5.654534 5.008263 47 H 5.844816 9.812748 11.704412 3.497500 8.886343 48 H 4.853849 8.324536 10.557082 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545329 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501461 2.900363 3.863593 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821073 4.502923 17 C 3.561694 3.647741 1.396625 3.591208 4.895332 18 C 3.667859 4.465209 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841725 5.842334 20 C 4.741378 4.805370 2.441106 4.652811 6.155532 21 C 4.798639 2.532084 3.406116 5.983010 5.410082 22 C 3.907407 4.485216 6.150299 4.791930 2.435333 23 C 5.077822 5.074119 2.795738 5.164311 6.528290 24 C 4.932439 5.641509 7.049991 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687690 8.310162 6.611716 4.721861 27 C 5.227074 6.045967 7.132038 5.283660 4.131785 28 C 7.355679 7.865607 9.434815 7.672052 5.972257 29 C 6.590778 7.325849 8.410812 6.556582 5.516017 30 C 7.549347 8.154536 9.488186 7.656226 6.312984 31 C 8.920782 9.492499 10.793675 8.952397 7.719251 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186546 2.642768 34 H 2.733441 1.090663 2.894028 4.204475 3.055709 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769157 3.741905 39 H 3.744028 3.893872 2.131677 3.594077 4.909495 40 H 5.173009 5.056530 3.427959 5.629083 6.493678 41 H 5.621570 5.718152 3.426278 5.354442 7.007222 42 H 4.941385 2.866116 3.708876 6.203373 5.552296 43 H 4.942714 5.336987 7.144182 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034377 45 H 6.337544 6.752520 8.532561 6.954211 4.842839 46 H 4.582209 5.547839 6.332993 4.472196 3.733398 47 H 8.292695 8.715643 10.397205 8.667905 6.866067 48 H 7.060906 7.837646 8.700739 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656582 6.785493 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125644 2.427383 0.000000 21 C 3.402179 4.127078 6.925048 4.114159 4.741237 22 C 6.649484 7.239784 1.376703 8.010839 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941666 7.779528 1.463878 9.287672 9.147625 25 C 4.567277 4.128198 7.414641 5.156694 4.759676 26 C 9.123959 9.107421 2.503355 10.490197 10.477672 27 C 8.196581 7.623550 2.482292 9.483075 8.981790 28 C 10.336069 10.121237 3.772442 11.691519 11.500132 29 C 9.523927 8.803138 3.759314 10.793062 10.149168 30 C 10.524845 9.993381 4.270598 11.838412 11.359649 31 C 11.873967 11.218393 5.693939 13.172098 12.572915 32 H 2.772144 3.861169 4.307451 4.003851 4.835295 33 H 4.134294 4.466960 3.699691 5.457696 5.719004 34 H 2.952221 4.199314 4.727012 4.237123 5.201555 35 H 4.537916 3.777418 4.084500 5.554208 4.932911 36 H 3.347705 2.967052 5.334133 4.131286 3.813444 37 H 4.555255 4.597711 4.284874 5.519657 5.551033 38 H 3.973699 2.853281 4.934938 5.020690 4.165385 39 H 3.352964 1.084760 6.559277 3.870448 2.148366 40 H 2.153575 3.868422 8.680667 1.082753 3.412947 41 H 3.841407 2.165386 8.883590 3.402247 1.083672 42 H 3.308109 4.620540 7.162074 3.951149 5.121072 43 H 7.562648 8.271636 2.221467 8.915858 9.539948 44 H 5.448613 4.657843 8.147896 5.913473 5.173052 45 H 9.206936 9.459355 2.733614 10.582671 10.810434 46 H 7.470134 6.706967 2.674757 8.704420 8.043689 47 H 11.248082 11.131766 4.647516 12.615418 12.512338 48 H 9.895692 8.926842 4.628933 11.105557 10.232329 21 22 23 24 25 21 C 0.000000 22 C 6.830813 0.000000 23 C 4.712827 8.830782 0.000000 24 C 8.028587 2.531804 9.800419 0.000000 25 C 2.088026 7.664167 5.218725 8.242008 0.000000 26 C 8.987564 3.009861 11.079727 1.404598 9.261153 27 C 8.382605 3.777857 9.803301 1.404067 8.287912 28 C 10.113126 4.392558 12.197018 2.426399 10.192311 29 C 9.577638 4.954253 11.044890 2.426748 9.312878 30 C 10.390036 5.209883 12.190091 2.806823 10.223485 31 C 11.663826 6.608801 13.463977 4.230176 11.362839 32 H 4.769411 4.220690 4.865256 5.680620 5.927813 33 H 3.261387 3.777098 6.106423 4.772556 3.893306 34 H 2.650042 4.435325 5.188732 6.037728 4.135321 35 H 6.311303 4.899385 5.688736 4.866805 6.504461 36 H 5.949548 5.809695 4.298546 6.363707 6.447207 37 H 6.865287 4.714207 5.933410 5.295505 7.529832 38 H 3.739933 5.586810 5.063411 5.680979 3.226328 39 H 4.611070 7.203526 3.373340 7.386073 4.187529 40 H 4.581872 8.530306 2.162904 10.014673 5.867549 41 H 5.565229 9.384221 2.144960 9.807360 5.254035 42 H 1.081383 6.873668 4.810210 8.374311 3.149098 43 H 7.545313 1.080707 9.798957 2.938018 8.440661 44 H 3.132591 8.506059 5.763972 8.849602 1.081014 45 H 8.994405 2.702581 11.292854 2.164344 9.474672 46 H 7.864778 4.051359 8.926022 2.148192 7.686674 47 H 10.907951 5.048917 13.172279 3.409713 11.036762 48 H 10.014724 5.899606 11.226376 3.410428 9.560361 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747319 5.237173 6.895191 6.474839 7.219718 34 H 6.980738 6.633867 8.245598 7.953592 8.685530 35 H 6.244846 4.596406 7.173156 5.787541 6.985188 36 H 7.692366 6.284769 8.739673 7.524257 8.673985 37 H 6.527729 5.374588 7.590567 6.620292 7.638482 38 H 6.927987 5.496025 7.831784 6.592591 7.692369 39 H 8.742089 7.057048 9.650014 8.146829 9.392445 40 H 11.161126 10.312301 12.409132 11.648438 12.641550 41 H 11.164478 9.507727 12.112959 10.597568 11.862531 42 H 9.276596 8.868001 10.477286 10.116444 10.869430 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867912 8.764579 10.700655 9.687765 10.624679 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546102 3.311393 0.000000 34 H 10.061595 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513019 1.773172 37 H 8.929326 2.486957 4.912023 4.842226 1.770630 38 H 8.879528 4.030813 2.561974 3.493697 3.465354 39 H 10.550913 4.311970 4.500811 4.652671 3.455723 40 H 14.000648 4.536970 6.138537 4.707767 6.437371 41 H 13.013009 5.810919 6.567350 6.204280 5.485095 42 H 12.187179 4.674191 3.655985 2.544574 6.692951 43 H 6.607744 5.156987 4.584956 5.190199 5.964521 44 H 11.681458 6.870159 4.781392 5.187326 7.118439 45 H 4.579974 6.829734 5.822021 6.887412 6.744417 46 H 4.593712 5.575038 4.867195 6.222741 3.671465 47 H 2.674480 8.946549 7.720767 9.032056 8.214301 48 H 2.673212 8.048995 7.046305 8.555535 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969084 4.805303 0.000000 39 H 3.119405 4.649210 2.380427 0.000000 40 H 4.944731 6.183247 5.997474 4.953119 0.000000 41 H 4.480633 6.246564 4.717189 2.499204 4.300363 42 H 6.157281 6.977072 4.550375 5.269084 4.181325 43 H 6.856002 5.696092 6.559568 8.254976 9.369701 44 H 7.140079 8.291955 3.748233 4.555857 6.653069 45 H 8.034754 6.818906 7.355798 9.205033 11.167769 46 H 5.409737 4.671949 4.715049 6.089802 9.581728 47 H 9.745105 8.545836 8.813010 10.686380 13.296539 48 H 7.740611 6.970141 6.780672 8.170957 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034348 0.000000 43 H 10.423568 7.522698 0.000000 44 H 5.465057 4.165554 9.284428 0.000000 45 H 11.571652 9.171322 2.215340 10.154822 0.000000 46 H 8.520462 8.398813 4.799555 8.140142 4.297844 47 H 13.147923 11.231780 4.669472 11.549549 2.454400 48 H 10.575694 10.629445 6.335626 9.837684 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926056066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 950. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000281 -0.000004155 -0.000002253 2 9 -0.000000226 -0.000002991 -0.000002126 3 9 0.000000145 0.000001944 -0.000002460 4 8 0.000000070 0.000001950 0.000000730 5 7 -0.000000308 -0.000001297 0.000002687 6 7 -0.000000245 -0.000000302 -0.000001271 7 7 -0.000000350 -0.000000003 0.000004773 8 7 -0.000000756 -0.000001431 0.000005147 9 7 0.000000178 0.000003306 0.000002417 10 6 -0.000000098 0.000000012 -0.000000234 11 6 0.000000160 -0.000000418 -0.000002213 12 6 -0.000000268 -0.000001797 0.000001360 13 6 -0.000000069 0.000000512 -0.000000936 14 6 0.000000282 0.000001471 -0.000003780 15 6 -0.000000184 -0.000001404 -0.000001781 16 6 0.000000164 -0.000000922 -0.000001812 17 6 0.000000462 0.000002593 -0.000000318 18 6 0.000000176 -0.000001500 -0.000000767 19 6 0.000000102 -0.000000581 -0.000002133 20 6 0.000000363 0.000003149 -0.000001208 21 6 0.000000070 -0.000003009 0.000003623 22 6 -0.000000345 -0.000003648 -0.000001138 23 6 0.000000219 0.000001495 -0.000001858 24 6 0.000000009 -0.000000489 -0.000000233 25 6 0.000000209 -0.000000015 0.000005241 26 6 -0.000000215 -0.000001745 0.000000255 27 6 0.000000140 0.000001730 0.000000159 28 6 -0.000000124 -0.000000781 0.000001019 29 6 0.000000103 0.000002706 0.000000724 30 6 0.000000015 0.000001462 0.000001196 31 6 0.000000351 0.000002528 0.000001756 32 1 0.000000018 -0.000001717 -0.000003258 33 1 -0.000000338 -0.000002003 0.000001965 34 1 -0.000000289 -0.000003349 0.000000448 35 1 0.000000358 0.000002719 -0.000002989 36 1 0.000000386 0.000002089 -0.000004198 37 1 0.000000307 0.000001057 -0.000005306 38 1 0.000000143 0.000001836 0.000002138 39 1 0.000000303 0.000003831 0.000000045 40 1 -0.000000073 -0.000001815 -0.000002896 41 1 0.000000434 0.000004720 -0.000000893 42 1 -0.000000533 -0.000004002 0.000002641 43 1 -0.000000377 -0.000004962 -0.000001053 44 1 -0.000000223 0.000001275 0.000006761 45 1 -0.000000320 -0.000003449 0.000000041 46 1 0.000000253 0.000002666 -0.000000192 47 1 -0.000000179 -0.000001708 0.000001220 48 1 0.000000382 0.000004441 0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006761 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000060 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00310 0.00486 0.00541 Eigenvalues --- 0.00726 0.00995 0.01331 0.01392 0.01543 Eigenvalues --- 0.01636 0.01805 0.01914 0.02030 0.02043 Eigenvalues --- 0.02110 0.02120 0.02128 0.02158 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02340 Eigenvalues --- 0.02414 0.02468 0.02808 0.02907 0.03900 Eigenvalues --- 0.04695 0.04958 0.05165 0.05456 0.05628 Eigenvalues --- 0.05667 0.05856 0.06027 0.06658 0.06895 Eigenvalues --- 0.07815 0.07905 0.08386 0.09251 0.12711 Eigenvalues --- 0.14458 0.15250 0.15663 0.15985 0.15999 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16014 Eigenvalues --- 0.16021 0.16059 0.16119 0.16399 0.17394 Eigenvalues --- 0.17862 0.19046 0.19560 0.21012 0.21984 Eigenvalues --- 0.22449 0.22828 0.23184 0.23548 0.23826 Eigenvalues --- 0.24098 0.24529 0.24562 0.24903 0.24976 Eigenvalues --- 0.25091 0.25501 0.25988 0.26313 0.27177 Eigenvalues --- 0.27436 0.28452 0.29350 0.30237 0.31505 Eigenvalues --- 0.32184 0.33124 0.33384 0.34005 0.34351 Eigenvalues --- 0.34490 0.34556 0.34651 0.34856 0.35222 Eigenvalues --- 0.35342 0.35377 0.35428 0.35532 0.35619 Eigenvalues --- 0.35645 0.35696 0.35929 0.36005 0.36346 Eigenvalues --- 0.36743 0.41296 0.41682 0.42316 0.42433 Eigenvalues --- 0.42687 0.43382 0.45158 0.45366 0.45878 Eigenvalues --- 0.46521 0.46702 0.47034 0.47308 0.47437 Eigenvalues --- 0.48034 0.48289 0.48716 0.50003 0.50810 Eigenvalues --- 0.52289 0.53054 0.54686 0.55174 0.59189 Eigenvalues --- 0.62506 0.65055 1.22253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.13450009D-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= 1.42627977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00000 0.00000 -0.00000 -0.00000 3.31779 R2 3.23212 0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 0.00000 -0.00000 -0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 0.00000 0.00000 0.00000 0.00000 2.60400 R12 2.50941 -0.00000 0.00000 -0.00000 -0.00000 2.50941 R13 2.50460 0.00000 0.00000 0.00000 0.00000 2.50460 R14 2.56180 0.00000 0.00000 0.00000 0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R21 2.07088 -0.00000 0.00000 -0.00000 -0.00000 2.07088 R22 2.06687 -0.00000 0.00000 -0.00000 -0.00000 2.06687 R23 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R24 2.63647 -0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00259 D103 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D104 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13940 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D111 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D112 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.350600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455935 2.590364 2 9 0 -3.561578 -1.046952 1.719172 3 9 0 -6.947930 -0.992632 -1.521503 4 8 0 -0.807800 0.398217 -1.194842 5 7 0 -2.256838 1.996805 0.866953 6 7 0 1.600806 -1.023286 0.196115 7 7 0 -2.030689 2.790711 -0.215268 8 7 0 -3.938346 3.410140 0.846308 9 7 0 8.794327 0.587301 -1.735621 10 6 0 -1.523860 -0.145792 -0.105923 11 6 0 -0.842226 -1.500986 0.250491 12 6 0 -1.428114 0.829449 1.089839 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410773 -0.970471 15 6 0 0.517372 -1.309112 0.857998 16 6 0 -3.939321 -0.824078 0.434978 17 6 0 -3.439381 -0.163218 -1.786865 18 6 0 2.690226 -0.895024 1.030100 19 6 0 -5.271881 -1.034891 0.121640 20 6 0 -4.766072 -0.362096 -2.155132 21 6 0 -3.400027 2.371758 1.469690 22 6 0 2.418203 -1.093292 2.365018 23 6 0 -5.660565 -0.795973 -1.188547 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068485 3.618071 -0.172454 26 6 0 5.138326 -0.426437 1.262522 27 6 0 4.131984 -0.414891 -0.932698 28 6 0 6.369665 -0.127670 0.707282 29 6 0 5.358968 -0.116127 -1.500428 30 6 0 6.491019 0.029981 -0.683474 31 6 0 7.755530 0.336212 -1.260685 32 1 0 -1.480881 -1.969965 1.007517 33 1 0 -0.388195 1.150042 1.199663 34 1 0 -1.755135 0.369008 2.022897 35 1 0 -0.120134 -1.965621 -1.733745 36 1 0 -1.752180 -2.572917 -1.399443 37 1 0 -0.343158 -3.381809 -0.694610 38 1 0 -1.067720 1.334347 -1.263666 39 1 0 -2.718092 0.171422 -2.524742 40 1 0 -5.976003 -1.370114 0.872767 41 1 0 -5.106191 -0.186375 -3.168930 42 1 0 -3.783647 1.870498 2.347734 43 1 0 3.092396 -1.056865 3.208857 44 1 0 -3.189178 4.403584 -0.905253 45 1 0 5.064198 -0.543763 2.339113 46 1 0 3.253757 -0.528299 -1.558774 47 1 0 7.242958 -0.014365 1.340701 48 1 0 5.451035 0.005824 -2.574539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429382 0.000000 3 F 8.750135 4.687463 0.000000 4 O 4.497764 4.261840 6.304154 0.000000 5 N 4.899473 3.419515 6.053743 2.984324 0.000000 6 N 2.573565 5.382422 8.719635 3.123590 4.944935 7 N 5.805565 4.562164 6.340284 2.859904 1.361115 8 N 6.986667 4.557359 5.835112 4.799822 2.196682 9 N 9.349198 12.933475 15.822791 9.619202 11.440644 10 C 3.769816 2.880166 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503010 2.910088 6.372398 2.406349 1.448855 13 C 4.964630 2.371790 4.139919 2.421652 2.835613 14 C 3.988467 4.116150 6.372167 2.818341 5.004320 15 C 1.755700 4.177102 7.841742 2.980806 4.315716 16 C 5.210297 1.357025 3.592764 3.735872 3.312814 17 C 6.203443 3.617764 3.615005 2.755162 3.620340 18 C 2.543061 6.291498 9.970670 4.342698 5.732602 19 C 6.532947 2.340383 2.347519 4.869798 4.340179 20 C 7.367198 4.114616 2.357874 4.143446 4.581885 21 C 5.764502 3.431607 5.731839 4.208828 1.345646 22 C 1.710367 6.014736 10.140988 5.030338 5.800768 23 C 7.480966 3.594937 1.344189 4.997545 4.859017 24 C 3.975581 7.679322 11.131290 5.174386 6.776420 25 C 6.931897 5.058047 6.174837 4.064903 2.089891 26 C 4.687793 8.733950 12.415674 6.486533 7.792113 27 C 4.985242 8.162280 11.110580 5.013116 7.062016 28 C 6.062704 10.024898 13.530483 7.443832 8.885687 29 C 6.297772 9.529344 12.338090 6.195722 8.250423 30 C 6.763713 10.391689 13.503829 7.325972 9.099298 31 C 8.182424 11.784295 14.765689 8.563808 10.369760 32 H 2.792861 2.384891 6.102438 3.303287 4.044395 33 H 3.169870 3.894487 7.417945 2.544594 2.078347 34 H 3.160430 2.315260 6.432881 3.354421 2.058552 35 H 4.442503 4.960860 6.900040 2.520125 5.199034 36 H 4.846362 3.915131 5.432129 3.124316 5.125777 37 H 3.965020 4.651465 7.072124 3.841187 5.918626 38 H 5.097748 4.559302 6.329153 0.973979 2.528318 39 H 6.397149 4.495188 4.500338 2.338650 3.879223 40 H 6.953989 2.578815 2.611448 5.840575 5.016808 41 H 8.319659 5.198073 2.599244 4.766019 5.401245 42 H 5.637977 2.992645 5.760312 4.855216 2.130683 43 H 2.443894 6.818697 11.099036 6.059816 6.589668 44 H 7.884477 6.060910 6.605083 4.668810 3.130904 45 H 4.405024 8.662652 12.625255 6.917841 7.887922 46 H 4.927960 7.580417 10.212317 4.181761 6.528932 47 H 6.755946 10.860362 14.509670 8.450675 9.721901 48 H 7.127423 10.038500 12.483594 6.421102 8.672899 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124621 2.269315 0.000000 9 N 7.620522 11.151119 13.294952 0.000000 10 C 3.259564 2.981925 4.402401 10.471787 0.000000 11 C 2.489891 4.477503 5.836105 10.058267 1.558271 12 C 3.661383 2.431656 3.608399 10.608495 1.545997 13 C 4.680507 3.328911 4.134725 11.886440 1.529507 14 C 2.976529 5.407427 6.876425 10.042918 2.541845 15 C 1.301389 4.945003 6.490370 8.878696 2.539504 16 C 5.548851 4.139130 4.254151 12.994202 2.566535 17 C 5.484105 3.630431 4.466706 12.256815 2.548547 18 C 1.377976 6.117403 7.906085 6.863422 4.428364 19 C 6.873100 5.025342 4.696995 14.280726 3.858749 20 C 6.819286 4.602780 4.891169 13.600065 3.841613 21 C 6.177107 2.211265 1.325379 12.734229 3.512921 22 C 2.318875 6.444842 7.936819 7.764960 4.747964 23 C 7.395706 5.194957 4.979765 14.531230 4.325176 24 C 2.452691 6.938220 8.890382 5.399667 5.567482 25 C 6.593961 1.327923 1.355644 12.343231 4.069024 26 C 3.742660 7.995541 9.862988 4.835584 6.807064 27 C 2.837469 6.983489 9.106369 4.835961 5.722284 28 C 4.879082 8.940581 10.899106 3.515387 7.935323 29 C 4.221964 8.044151 10.216740 3.514515 7.022738 30 C 5.079098 8.969970 11.069660 2.592845 8.037583 31 C 6.469245 10.143349 12.273353 1.169492 9.363379 32 H 3.324359 4.945859 5.916980 10.938205 2.137570 33 H 3.112328 2.718751 4.223325 9.656671 2.161821 34 H 4.066688 3.309072 3.924189 11.201127 2.202358 35 H 2.752088 5.345904 7.080553 9.272812 2.816386 36 H 4.023639 5.499850 6.754236 11.014935 2.759758 37 H 3.183553 6.416972 7.837754 10.016545 3.494627 38 H 3.848432 2.036527 4.123275 9.901555 1.933712 39 H 5.242448 3.559054 4.831386 11.546924 2.716156 40 H 7.614865 5.836248 5.196497 15.126064 4.719998 41 H 7.550348 5.200565 5.515516 13.995620 4.713466 42 H 6.480415 3.238616 2.156087 13.286302 3.897755 43 H 3.361932 7.264604 8.658355 7.724194 5.755662 44 H 7.321740 2.102269 2.148522 12.603886 4.910095 45 H 4.100911 8.245059 9.945231 5.638850 7.038401 46 H 2.461076 6.383275 8.545295 5.654534 5.008264 47 H 5.844817 9.812747 11.704410 3.497500 8.886342 48 H 4.853850 8.324539 10.557085 3.495641 7.400419 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897463 3.047422 0.000000 15 C 1.501461 2.900363 3.863593 2.487727 0.000000 16 C 3.175569 3.077200 1.395159 3.821072 4.502923 17 C 3.561693 3.647741 1.396625 3.591207 4.895331 18 C 3.667859 4.465209 5.896817 4.266644 2.218644 19 C 4.455973 4.380379 2.452261 4.841724 5.842334 20 C 4.741378 4.805370 2.441106 4.652810 6.155532 21 C 4.798639 2.532083 3.406118 5.983011 5.410082 22 C 3.907407 4.485217 6.150299 4.791930 2.435333 23 C 5.077821 5.074119 2.795738 5.164310 6.528290 24 C 4.932439 5.641509 7.049991 5.295447 3.580023 25 C 5.598201 3.472840 4.017871 6.504816 6.180399 26 C 6.160021 6.687690 8.310162 6.611716 4.721861 27 C 5.227074 6.045968 7.132038 5.283660 4.131785 28 C 7.355679 7.865607 9.434814 7.672052 5.972257 29 C 6.590778 7.325850 8.410812 6.556581 5.516017 30 C 7.549347 8.154536 9.488186 7.656225 6.312984 31 C 8.920782 9.492500 10.793675 8.952397 7.719251 32 H 1.095860 2.801121 2.645588 2.150891 2.109999 33 H 2.852195 1.093742 3.456585 4.186546 2.642768 34 H 2.733441 1.090663 2.894029 4.204475 3.055709 35 H 2.162059 4.182805 3.502143 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222210 2.433885 2.692246 3.769157 3.741905 39 H 3.744028 3.893872 2.131677 3.594076 4.909494 40 H 5.173009 5.056530 3.427959 5.629082 6.493678 41 H 5.621570 5.718153 3.426278 5.354441 7.007221 42 H 4.941385 2.866116 3.708879 6.203374 5.552296 43 H 4.942714 5.336987 7.144182 5.843053 3.495843 44 H 6.458163 4.456028 4.813057 7.234662 7.034377 45 H 6.337544 6.752519 8.532560 6.954211 4.842839 46 H 4.582208 5.547841 6.332993 4.472195 3.733398 47 H 8.292695 8.715643 10.397205 8.667905 6.866067 48 H 7.060906 7.837647 8.700739 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.656583 6.785492 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125644 2.427383 0.000000 21 C 3.402182 4.127082 6.925047 4.114163 4.741242 22 C 6.649485 7.239783 1.376703 8.010839 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941666 7.779527 1.463878 9.287671 9.147624 25 C 4.567278 4.128201 7.414642 5.156695 4.759679 26 C 9.123959 9.107420 2.503355 10.490197 10.477671 27 C 8.196581 7.623549 2.482292 9.483075 8.981789 28 C 10.336069 10.121235 3.772442 11.691519 11.500130 29 C 9.523927 8.803136 3.759314 10.793062 10.149166 30 C 10.524845 9.993380 4.270598 11.838411 11.359648 31 C 11.873967 11.218392 5.693939 13.172098 12.572914 32 H 2.772145 3.861169 4.307452 4.003851 4.835294 33 H 4.134294 4.466960 3.699692 5.457696 5.719004 34 H 2.952222 4.199314 4.727013 4.237123 5.201556 35 H 4.537915 3.777417 4.084500 5.554207 4.932910 36 H 3.347705 2.967051 5.334133 4.131285 3.813443 37 H 4.555255 4.597711 4.284873 5.519656 5.551032 38 H 3.973699 2.853281 4.934938 5.020690 4.165385 39 H 3.352964 1.084760 6.559276 3.870448 2.148366 40 H 2.153575 3.868422 8.680667 1.082753 3.412947 41 H 3.841406 2.165386 8.883589 3.402247 1.083672 42 H 3.308113 4.620545 7.162073 3.951154 5.121078 43 H 7.562648 8.271636 2.221467 8.915858 9.539948 44 H 5.448613 4.657845 8.147897 5.913473 5.173054 45 H 9.206936 9.459353 2.733614 10.582671 10.810433 46 H 7.470134 6.706966 2.674757 8.704420 8.043688 47 H 11.248081 11.131765 4.647516 12.615418 12.512336 48 H 9.895692 8.926841 4.628933 11.105557 10.232328 21 22 23 24 25 21 C 0.000000 22 C 6.830812 0.000000 23 C 4.712831 8.830783 0.000000 24 C 8.028586 2.531804 9.800419 0.000000 25 C 2.088026 7.664167 5.218727 8.242008 0.000000 26 C 8.987563 3.009861 11.079727 1.404598 9.261153 27 C 8.382605 3.777857 9.803301 1.404067 8.287913 28 C 10.113124 4.392558 12.197017 2.426399 10.192310 29 C 9.577639 4.954253 11.044889 2.426748 9.312879 30 C 10.390035 5.209883 12.190090 2.806823 10.223485 31 C 11.663826 6.608802 13.463976 4.230176 11.362840 32 H 4.769411 4.220690 4.865256 5.680620 5.927813 33 H 3.261386 3.777098 6.106423 4.772557 3.893305 34 H 2.650041 4.435326 5.188732 6.037728 4.135320 35 H 6.311304 4.899385 5.688734 4.866804 6.504462 36 H 5.949550 5.809694 4.298545 6.363706 6.447209 37 H 6.865288 4.714207 5.933409 5.295504 7.529833 38 H 3.739935 5.586810 5.063411 5.680979 3.226329 39 H 4.611074 7.203525 3.373340 7.386072 4.187532 40 H 4.581875 8.530307 2.162904 10.014673 5.867550 41 H 5.565235 9.384220 2.144960 9.807358 5.254039 42 H 1.081383 6.873667 4.810216 8.374310 3.149098 43 H 7.545312 1.080707 9.798958 2.938018 8.440661 44 H 3.132591 8.506059 5.763974 8.849603 1.081014 45 H 8.994402 2.702581 11.292854 2.164344 9.474670 46 H 7.864780 4.051359 8.926021 2.148192 7.686677 47 H 10.907949 5.048918 13.172278 3.409713 11.036760 48 H 10.014725 5.899606 11.226375 3.410428 9.560364 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403674 0.000000 31 C 3.714561 3.715079 2.451265 2.450631 1.423354 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747319 5.237175 6.895191 6.474841 7.219719 34 H 6.980738 6.633868 8.245599 7.953592 8.685531 35 H 6.244846 4.596406 7.173156 5.787541 6.985187 36 H 7.692366 6.284768 8.739673 7.524257 8.673985 37 H 6.527729 5.374586 7.590567 6.620291 7.638482 38 H 6.927987 5.496026 7.831783 6.592591 7.692369 39 H 8.742088 7.057046 9.650013 8.146828 9.392444 40 H 11.161126 10.312301 12.409132 11.648438 12.641550 41 H 11.164476 9.507725 12.112957 10.597566 11.862529 42 H 9.276594 8.868002 10.477285 10.116444 10.869429 43 H 2.893352 4.318027 4.226319 5.310339 5.280352 44 H 9.867912 8.764581 10.700655 9.687767 10.624680 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546104 3.311393 0.000000 34 H 10.061596 2.564567 1.776584 0.000000 35 H 8.218777 3.060420 4.287668 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513019 1.773172 37 H 8.929325 2.486957 4.912023 4.842226 1.770630 38 H 8.879528 4.030813 2.561974 3.493697 3.465355 39 H 10.550912 4.311970 4.500811 4.652671 3.455722 40 H 14.000648 4.536970 6.138537 4.707767 6.437370 41 H 13.013007 5.810919 6.567351 6.204281 5.485093 42 H 12.187179 4.674192 3.655984 2.544574 6.692953 43 H 6.607744 5.156987 4.584956 5.190200 5.964521 44 H 11.681459 6.870159 4.781392 5.187326 7.118441 45 H 4.579974 6.829734 5.822020 6.887412 6.744417 46 H 4.593713 5.575038 4.867198 6.222742 3.671464 47 H 2.674480 8.946550 7.720766 9.032056 8.214301 48 H 2.673213 8.048995 7.046307 8.555536 5.969208 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805303 0.000000 39 H 3.119404 4.649209 2.380427 0.000000 40 H 4.944730 6.183246 5.997474 4.953119 0.000000 41 H 4.480632 6.246563 4.717189 2.499203 4.300363 42 H 6.157283 6.977073 4.550377 5.269088 4.181330 43 H 6.856002 5.696091 6.559568 8.254976 9.369702 44 H 7.140081 8.291956 3.748234 4.555860 6.653069 45 H 8.034754 6.818906 7.355796 9.205032 11.167769 46 H 5.409737 4.671947 4.715051 6.089801 9.581728 47 H 9.745105 8.545836 8.813009 10.686378 13.296539 48 H 7.740611 6.970140 6.780673 8.170956 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034354 0.000000 43 H 10.423568 7.522696 0.000000 44 H 5.465061 4.165554 9.284427 0.000000 45 H 11.571650 9.171319 2.215340 10.154820 0.000000 46 H 8.520460 8.398814 4.799555 8.140145 4.297844 47 H 13.147922 11.231778 4.669473 11.549548 2.454400 48 H 10.575692 10.629446 6.335626 9.837687 4.959402 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935727 0.0605599 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8925407560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1603 1000. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 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 -0.000000319 -0.000004107 -0.000001863 2 9 -0.000000160 -0.000003046 -0.000001888 3 9 0.000000426 0.000001983 -0.000002378 4 8 0.000000211 0.000001756 0.000000636 5 7 -0.000000210 -0.000001747 0.000003270 6 7 0.000000284 -0.000000181 -0.000001253 7 7 -0.000000017 0.000000332 0.000004044 8 7 -0.000000030 -0.000001808 0.000005016 9 7 0.000000270 0.000003329 0.000002373 10 6 0.000000117 0.000000068 -0.000000319 11 6 -0.000000012 -0.000000520 -0.000002457 12 6 -0.000000212 -0.000001947 0.000001262 13 6 0.000000215 0.000000612 -0.000000847 14 6 0.000000280 0.000001456 -0.000003823 15 6 0.000000116 -0.000001369 -0.000001801 16 6 -0.000000226 -0.000001036 -0.000001604 17 6 0.000000087 0.000002632 -0.000000832 18 6 -0.000000302 -0.000001520 -0.000000869 19 6 -0.000000025 -0.000000551 -0.000002345 20 6 0.000000277 0.000003080 -0.000000998 21 6 -0.000000741 -0.000002311 0.000003397 22 6 -0.000000262 -0.000003688 -0.000001316 23 6 0.000000209 0.000001522 -0.000001978 24 6 -0.000000091 -0.000000517 -0.000000135 25 6 -0.000000542 0.000000127 0.000005722 26 6 -0.000000112 -0.000001711 0.000000237 27 6 0.000000172 0.000001729 0.000000057 28 6 -0.000000084 -0.000000730 0.000000729 29 6 0.000000375 0.000002728 0.000000895 30 6 0.000000198 0.000001507 0.000001118 31 6 -0.000000203 0.000002392 0.000002012 32 1 -0.000000098 -0.000001764 -0.000003134 33 1 -0.000000157 -0.000001969 0.000001956 34 1 -0.000000361 -0.000003429 0.000000596 35 1 0.000000380 0.000002764 -0.000002978 36 1 0.000000326 0.000002098 -0.000004197 37 1 0.000000311 0.000001063 -0.000005268 38 1 0.000000040 0.000001979 0.000002215 39 1 0.000000384 0.000003850 0.000000056 40 1 -0.000000028 -0.000001808 -0.000002887 41 1 0.000000486 0.000004715 -0.000000830 42 1 -0.000000436 -0.000004045 0.000002601 43 1 -0.000000443 -0.000004984 -0.000001096 44 1 -0.000000116 0.000001140 0.000006810 45 1 -0.000000326 -0.000003463 0.000000056 46 1 0.000000245 0.000002676 -0.000000176 47 1 -0.000000239 -0.000001727 0.000001206 48 1 0.000000344 0.000004439 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006810 RMS 0.000002028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000060 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 DE= 3.32D-11 DEPred=-1.35D-12 R=-2.46D+01 Trust test=-2.46D+01 RLast= 7.75D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00315 0.00486 0.00543 Eigenvalues --- 0.00726 0.00995 0.01330 0.01391 0.01543 Eigenvalues --- 0.01636 0.01805 0.01914 0.02030 0.02043 Eigenvalues --- 0.02110 0.02120 0.02128 0.02159 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02280 0.02341 Eigenvalues --- 0.02412 0.02468 0.02810 0.02909 0.03901 Eigenvalues --- 0.04702 0.04958 0.05161 0.05458 0.05628 Eigenvalues --- 0.05667 0.05861 0.06034 0.06655 0.06901 Eigenvalues --- 0.07819 0.07910 0.08385 0.09247 0.12701 Eigenvalues --- 0.14443 0.15243 0.15654 0.15984 0.15998 Eigenvalues --- 0.16002 0.16003 0.16007 0.16009 0.16015 Eigenvalues --- 0.16021 0.16060 0.16106 0.16392 0.17423 Eigenvalues --- 0.17886 0.19043 0.19575 0.21050 0.21986 Eigenvalues --- 0.22449 0.22833 0.23189 0.23544 0.23831 Eigenvalues --- 0.24098 0.24558 0.24561 0.24898 0.24977 Eigenvalues --- 0.25078 0.25513 0.25987 0.26281 0.27191 Eigenvalues --- 0.27465 0.28461 0.29362 0.30246 0.31497 Eigenvalues --- 0.32125 0.33117 0.33383 0.34032 0.34370 Eigenvalues --- 0.34492 0.34555 0.34658 0.34855 0.35245 Eigenvalues --- 0.35341 0.35378 0.35427 0.35532 0.35620 Eigenvalues --- 0.35648 0.35704 0.35930 0.36027 0.36303 Eigenvalues --- 0.36742 0.41285 0.41705 0.42280 0.42378 Eigenvalues --- 0.42663 0.43394 0.45112 0.45393 0.45839 Eigenvalues --- 0.46327 0.46701 0.47012 0.47275 0.47464 Eigenvalues --- 0.48054 0.48293 0.48712 0.50061 0.51020 Eigenvalues --- 0.52269 0.53056 0.54681 0.55108 0.59079 Eigenvalues --- 0.62500 0.64860 1.22193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.14879948D-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= 1.42629366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 -0.00000 0.00000 -0.00000 -0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 0.00000 0.00000 0.00000 0.00000 2.21002 R16 2.94470 -0.00000 0.00000 0.00000 0.00000 2.94470 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65431 -0.00000 0.00000 -0.00000 -0.00000 2.65431 R41 2.65330 -0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 -0.00000 0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 -0.00000 0.00000 -0.00000 -0.00000 1.86441 A3 2.09120 0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 -0.00000 0.00000 -0.00000 -0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A14 1.92865 -0.00000 0.00000 -0.00000 -0.00000 1.92865 A15 1.93833 0.00000 0.00000 -0.00000 -0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A19 1.90625 -0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 -0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89982 0.00000 0.00000 0.00000 0.00000 1.89982 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89806 -0.00000 0.00000 -0.00000 -0.00000 1.89806 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 0.00000 0.00000 0.00000 0.00000 1.89961 A27 2.14029 0.00000 0.00000 -0.00000 -0.00000 2.14029 A28 2.11315 0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 -0.00000 0.00000 -0.00000 -0.00000 1.92661 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 0.00000 0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16036 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 A44 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 -0.00000 0.00000 -0.00000 -0.00000 2.08206 A47 2.19992 -0.00000 0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10408 -0.00000 0.00000 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-3.14066 D120 0.00098 -0.00000 0.00000 -0.00000 -0.00000 0.00098 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.407034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455935 2.590363 2 9 0 -3.561576 -1.046954 1.719173 3 9 0 -6.947932 -0.992629 -1.521498 4 8 0 -0.807801 0.398216 -1.194843 5 7 0 -2.256836 1.996804 0.866952 6 7 0 1.600806 -1.023287 0.196114 7 7 0 -2.030687 2.790711 -0.215269 8 7 0 -3.938346 3.410138 0.846305 9 7 0 8.794327 0.587303 -1.735619 10 6 0 -1.523859 -0.145792 -0.105924 11 6 0 -0.842225 -1.500987 0.250490 12 6 0 -1.428112 0.829448 1.089838 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410774 -0.970472 15 6 0 0.517372 -1.309113 0.857997 16 6 0 -3.939321 -0.824078 0.434979 17 6 0 -3.439382 -0.163218 -1.786865 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121643 20 6 0 -4.766074 -0.362094 -2.155130 21 6 0 -3.400027 2.371757 1.469687 22 6 0 2.418203 -1.093292 2.365018 23 6 0 -5.660566 -0.795971 -1.188544 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068484 3.618070 -0.172456 26 6 0 5.138326 -0.426438 1.262523 27 6 0 4.131984 -0.414890 -0.932697 28 6 0 6.369665 -0.127670 0.707283 29 6 0 5.358969 -0.116126 -1.500427 30 6 0 6.491019 0.029981 -0.683473 31 6 0 7.755529 0.336212 -1.260683 32 1 0 -1.480881 -1.969966 1.007516 33 1 0 -0.388194 1.150041 1.199661 34 1 0 -1.755133 0.369007 2.022896 35 1 0 -0.120133 -1.965621 -1.733747 36 1 0 -1.752179 -2.572918 -1.399444 37 1 0 -0.343157 -3.381809 -0.694612 38 1 0 -1.067720 1.334347 -1.263667 39 1 0 -2.718094 0.171423 -2.524742 40 1 0 -5.976002 -1.370113 0.872770 41 1 0 -5.106195 -0.186372 -3.168927 42 1 0 -3.783648 1.870496 2.347730 43 1 0 3.092396 -1.056865 3.208857 44 1 0 -3.189177 4.403583 -0.905255 45 1 0 5.064198 -0.543764 2.339114 46 1 0 3.253757 -0.528298 -1.558774 47 1 0 7.242958 -0.014365 1.340702 48 1 0 5.451035 0.005825 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429379 0.000000 3 F 8.750134 4.687463 0.000000 4 O 4.497765 4.261841 6.304155 0.000000 5 N 4.899472 3.419516 6.053741 2.984324 0.000000 6 N 2.573565 5.382421 8.719636 3.123591 4.944935 7 N 5.805564 4.562166 6.340284 2.859904 1.361115 8 N 6.986666 4.557359 5.835106 4.799820 2.196682 9 N 9.349198 12.933473 15.822792 9.619202 11.440642 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503009 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116151 6.372169 2.818341 5.004320 15 C 1.755700 4.177101 7.841742 2.980807 4.315715 16 C 5.210295 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291496 9.970670 4.342699 5.732601 19 C 6.532945 2.340383 2.347519 4.869799 4.340178 20 C 7.367198 4.114617 2.357874 4.143446 4.581883 21 C 5.764500 3.431606 5.731833 4.208827 1.345646 22 C 1.710367 6.014733 10.140987 5.030339 5.800766 23 C 7.480964 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679321 11.131291 5.174387 6.776419 25 C 6.931896 5.058048 6.174835 4.064902 2.089891 26 C 4.687793 8.733949 12.415674 6.486534 7.792111 27 C 4.985242 8.162278 11.110581 5.013117 7.062014 28 C 6.062704 10.024896 13.530484 7.443833 8.885685 29 C 6.297772 9.529343 12.338091 6.195722 8.250421 30 C 6.763713 10.391688 13.503830 7.325972 9.099296 31 C 8.182423 11.784293 14.765690 8.563808 10.369757 32 H 2.792861 2.384890 6.102437 3.303287 4.044395 33 H 3.169869 3.894487 7.417945 2.544594 2.078348 34 H 3.160428 2.315260 6.432880 3.354421 2.058552 35 H 4.442504 4.960860 6.900043 2.520125 5.199034 36 H 4.846362 3.915132 5.432131 3.124316 5.125777 37 H 3.965021 4.651465 7.072126 3.841187 5.918626 38 H 5.097748 4.559303 6.329154 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953987 2.578815 2.611448 5.840575 5.016808 41 H 8.319659 5.198074 2.599244 4.766019 5.401243 42 H 5.637976 2.992643 5.760304 4.855214 2.130683 43 H 2.443894 6.818695 11.099034 6.059816 6.589666 44 H 7.884476 6.060912 6.605081 4.668809 3.130904 45 H 4.405024 8.662650 12.625255 6.917843 7.887921 46 H 4.927960 7.580416 10.212318 4.181761 6.528930 47 H 6.755946 10.860360 14.509670 8.450676 9.721899 48 H 7.127423 10.038499 12.483597 6.421102 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151116 13.294950 0.000000 10 C 3.259564 2.981926 4.402400 10.471786 0.000000 11 C 2.489891 4.477504 5.836104 10.058266 1.558271 12 C 3.661382 2.431656 3.608399 10.608492 1.545997 13 C 4.680508 3.328912 4.134722 11.886440 1.529507 14 C 2.976529 5.407427 6.876424 10.042918 2.541845 15 C 1.301390 4.945003 6.490369 8.878695 2.539505 16 C 5.548851 4.139132 4.254148 12.994202 2.566535 17 C 5.484107 3.630431 4.466701 12.256817 2.548548 18 C 1.377976 6.117401 7.906084 6.863421 4.428364 19 C 6.873100 5.025343 4.696991 14.280726 3.858750 20 C 6.819288 4.602780 4.891163 13.600067 3.841613 21 C 6.177106 2.211265 1.325379 12.734227 3.512920 22 C 2.318875 6.444841 7.936818 7.764959 4.747964 23 C 7.395707 5.194957 4.979760 14.531231 4.325176 24 C 2.452690 6.938219 8.890380 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343229 4.069024 26 C 3.742659 7.995540 9.862987 4.835584 6.807063 27 C 2.837468 6.983488 9.106367 4.835961 5.722284 28 C 4.879081 8.940579 10.899105 3.515386 7.935323 29 C 4.221964 8.044149 10.216739 3.514515 7.022737 30 C 5.079098 8.969968 11.069659 2.592845 8.037583 31 C 6.469244 10.143347 12.273351 1.169492 9.363378 32 H 3.324360 4.945860 5.916979 10.938204 2.137569 33 H 3.112327 2.718751 4.223326 9.656668 2.161821 34 H 4.066687 3.309073 3.924190 11.201125 2.202358 35 H 2.752088 5.345904 7.080551 9.272811 2.816386 36 H 4.023639 5.499850 6.754233 11.014935 2.759758 37 H 3.183554 6.416972 7.837752 10.016545 3.494627 38 H 3.848432 2.036527 4.123273 9.901555 1.933712 39 H 5.242450 3.559054 4.831381 11.546926 2.716156 40 H 7.614865 5.836249 5.196494 15.126063 4.719998 41 H 7.550350 5.200565 5.515509 13.995622 4.713466 42 H 6.480415 3.238616 2.156087 13.286300 3.897753 43 H 3.361932 7.264603 8.658354 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603883 4.910094 45 H 4.100911 8.245058 9.945231 5.638849 7.038401 46 H 2.461076 6.383273 8.545292 5.654534 5.008263 47 H 5.844816 9.812746 11.704410 3.497500 8.886342 48 H 4.853849 8.324536 10.557082 3.495640 7.400418 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047423 0.000000 15 C 1.501461 2.900363 3.863594 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821073 4.502923 17 C 3.561694 3.647740 1.396625 3.591208 4.895332 18 C 3.667859 4.465208 5.896817 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841726 5.842334 20 C 4.741379 4.805370 2.441106 4.652812 6.155533 21 C 4.798639 2.532084 3.406115 5.983010 5.410081 22 C 3.907407 4.485215 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164312 6.528290 24 C 4.932438 5.641508 7.049991 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687689 8.310162 6.611717 4.721860 27 C 5.227074 6.045966 7.132038 5.283660 4.131784 28 C 7.355679 7.865606 9.434815 7.672052 5.972257 29 C 6.590778 7.325848 8.410812 6.556581 5.516016 30 C 7.549346 8.154534 9.488186 7.656225 6.312984 31 C 8.920781 9.492497 10.793675 8.952396 7.719250 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055708 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769157 3.741905 39 H 3.744028 3.893872 2.131677 3.594078 4.909496 40 H 5.173009 5.056530 3.427959 5.629083 6.493678 41 H 5.621571 5.718152 3.426278 5.354443 7.007223 42 H 4.941384 2.866116 3.708875 6.203372 5.552296 43 H 4.942714 5.336985 7.144181 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034377 45 H 6.337544 6.752518 8.532560 6.954211 4.842839 46 H 4.582208 5.547839 6.332993 4.472196 3.733397 47 H 8.292695 8.715642 10.397205 8.667905 6.866067 48 H 7.060906 7.837645 8.700740 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785494 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402178 4.127078 6.925047 4.114158 4.741236 22 C 6.649483 7.239784 1.376703 8.010838 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779528 1.463878 9.287671 9.147626 25 C 4.567277 4.128198 7.414641 5.156694 4.759676 26 C 9.123958 9.107421 2.503355 10.490196 10.477672 27 C 8.196581 7.623551 2.482292 9.483075 8.981791 28 C 10.336069 10.121237 3.772442 11.691518 11.500132 29 C 9.523927 8.803138 3.759314 10.793062 10.149168 30 C 10.524844 9.993382 4.270597 11.838411 11.359650 31 C 11.873966 11.218393 5.693939 13.172098 12.572916 32 H 2.772144 3.861169 4.307452 4.003850 4.835294 33 H 4.134294 4.466960 3.699690 5.457696 5.719004 34 H 2.952221 4.199314 4.727011 4.237123 5.201555 35 H 4.537916 3.777419 4.084501 5.554208 4.932912 36 H 3.347706 2.967053 5.334133 4.131287 3.813445 37 H 4.555256 4.597712 4.284874 5.519657 5.551034 38 H 3.973699 2.853282 4.934938 5.020690 4.165386 39 H 3.352964 1.084760 6.559278 3.870448 2.148366 40 H 2.153575 3.868422 8.680666 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308108 4.620539 7.162073 3.951148 5.121071 43 H 7.562647 8.271636 2.221467 8.915856 9.539948 44 H 5.448613 4.657843 8.147896 5.913473 5.173052 45 H 9.206935 9.459355 2.733614 10.582670 10.810433 46 H 7.470134 6.706968 2.674757 8.704420 8.043690 47 H 11.248081 11.131766 4.647516 12.615417 12.512338 48 H 9.895692 8.926843 4.628933 11.105557 10.232330 21 22 23 24 25 21 C 0.000000 22 C 6.830811 0.000000 23 C 4.712826 8.830782 0.000000 24 C 8.028585 2.531804 9.800419 0.000000 25 C 2.088026 7.664166 5.218725 8.242007 0.000000 26 C 8.987562 3.009861 11.079727 1.404598 9.261152 27 C 8.382604 3.777857 9.803302 1.404067 8.287912 28 C 10.113124 4.392558 12.197018 2.426399 10.192309 29 C 9.577638 4.954253 11.044891 2.426747 9.312877 30 C 10.390034 5.209883 12.190091 2.806823 10.223484 31 C 11.663825 6.608801 13.463977 4.230175 11.362838 32 H 4.769411 4.220690 4.865255 5.680620 5.927813 33 H 3.261387 3.777097 6.106423 4.772555 3.893306 34 H 2.650042 4.435324 5.188732 6.037726 4.135321 35 H 6.311302 4.899385 5.688736 4.866805 6.504461 36 H 5.949548 5.809695 4.298547 6.363707 6.447208 37 H 6.865287 4.714208 5.933411 5.295505 7.529832 38 H 3.739933 5.586809 5.063411 5.680979 3.226328 39 H 4.611069 7.203526 3.373340 7.386074 4.187529 40 H 4.581871 8.530305 2.162904 10.014672 5.867549 41 H 5.565229 9.384221 2.144960 9.807360 5.254035 42 H 1.081383 6.873666 4.810208 8.374310 3.149098 43 H 7.545311 1.080707 9.798956 2.938018 8.440660 44 H 3.132591 8.506058 5.763972 8.849602 1.081014 45 H 8.994402 2.702581 11.292854 2.164344 9.474669 46 H 7.864778 4.051359 8.926022 2.148192 7.686675 47 H 10.907949 5.048917 13.172279 3.409713 11.036760 48 H 10.014724 5.899606 11.226377 3.410428 9.560362 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747317 5.237172 6.895189 6.474838 7.219716 34 H 6.980736 6.633866 8.245596 7.953590 8.685528 35 H 6.244846 4.596406 7.173156 5.787541 6.985187 36 H 7.692366 6.284768 8.739673 7.524257 8.673985 37 H 6.527729 5.374587 7.590567 6.620292 7.638482 38 H 6.927986 5.496025 7.831783 6.592591 7.692368 39 H 8.742090 7.057049 9.650015 8.146830 9.392446 40 H 11.161125 10.312301 12.409131 11.648438 12.641550 41 H 11.164478 9.507728 12.112960 10.597569 11.862532 42 H 9.276594 8.868000 10.477285 10.116443 10.869429 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867911 8.764579 10.700654 9.687765 10.624678 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546101 3.311393 0.000000 34 H 10.061594 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513020 1.773172 37 H 8.929325 2.486957 4.912022 4.842226 1.770630 38 H 8.879528 4.030813 2.561973 3.493696 3.465355 39 H 10.550914 4.311970 4.500811 4.652671 3.455724 40 H 14.000647 4.536970 6.138537 4.707767 6.437372 41 H 13.013010 5.810919 6.567350 6.204280 5.485096 42 H 12.187177 4.674190 3.655985 2.544574 6.692950 43 H 6.607743 5.156987 4.584954 5.190197 5.964521 44 H 11.681457 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822019 6.887410 6.744417 46 H 4.593712 5.575038 4.867195 6.222740 3.671464 47 H 2.674480 8.946549 7.720765 9.032054 8.214301 48 H 2.673212 8.048995 7.046304 8.555534 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805303 0.000000 39 H 3.119405 4.649211 2.380428 0.000000 40 H 4.944732 6.183248 5.997474 4.953119 0.000000 41 H 4.480634 6.246565 4.717190 2.499204 4.300363 42 H 6.157281 6.977072 4.550375 5.269083 4.181324 43 H 6.856002 5.696092 6.559567 8.254976 9.369700 44 H 7.140080 8.291956 3.748233 4.555857 6.653069 45 H 8.034755 6.818906 7.355796 9.205034 11.167768 46 H 5.409737 4.671948 4.715050 6.089803 9.581728 47 H 9.745105 8.545836 8.813009 10.686380 13.296538 48 H 7.740611 6.970140 6.780673 8.170959 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034347 0.000000 43 H 10.423568 7.522696 0.000000 44 H 5.465058 4.165554 9.284426 0.000000 45 H 11.571652 9.171319 2.215340 10.154820 0.000000 46 H 8.520463 8.398812 4.799555 8.140143 4.297844 47 H 13.147924 11.231778 4.669472 11.549547 2.454400 48 H 10.575696 10.629445 6.335626 9.837685 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926991431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1381 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1460 486. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000275 -0.000004170 -0.000002027 2 9 -0.000000194 -0.000003005 -0.000002017 3 9 0.000000268 0.000001959 -0.000002427 4 8 0.000000135 0.000001795 0.000000704 5 7 -0.000000285 -0.000001633 0.000003143 6 7 0.000000072 -0.000000252 -0.000001189 7 7 -0.000000105 0.000000224 0.000004278 8 7 -0.000000276 -0.000001699 0.000005026 9 7 0.000000178 0.000003298 0.000002415 10 6 0.000000028 0.000000027 -0.000000266 11 6 0.000000001 -0.000000503 -0.000002373 12 6 -0.000000197 -0.000001886 0.000001286 13 6 0.000000125 0.000000546 -0.000000851 14 6 0.000000293 0.000001488 -0.000003783 15 6 -0.000000097 -0.000001332 -0.000001878 16 6 -0.000000033 -0.000000995 -0.000001712 17 6 0.000000237 0.000002611 -0.000000616 18 6 -0.000000128 -0.000001528 -0.000000887 19 6 0.000000027 -0.000000560 -0.000002269 20 6 0.000000323 0.000003113 -0.000001074 21 6 -0.000000432 -0.000002495 0.000003475 22 6 -0.000000270 -0.000003632 -0.000001236 23 6 0.000000228 0.000001516 -0.000001917 24 6 -0.000000056 -0.000000516 -0.000000136 25 6 -0.000000305 0.000000059 0.000005606 26 6 -0.000000187 -0.000001731 0.000000256 27 6 0.000000127 0.000001721 0.000000144 28 6 -0.000000112 -0.000000767 0.000000967 29 6 0.000000160 0.000002710 0.000000719 30 6 0.000000046 0.000001462 0.000001205 31 6 0.000000324 0.000002537 0.000001772 32 1 -0.000000029 -0.000001744 -0.000003180 33 1 -0.000000263 -0.000001963 0.000001971 34 1 -0.000000337 -0.000003381 0.000000516 35 1 0.000000369 0.000002736 -0.000002993 36 1 0.000000357 0.000002103 -0.000004196 37 1 0.000000309 0.000001054 -0.000005288 38 1 0.000000082 0.000001960 0.000002140 39 1 0.000000356 0.000003841 0.000000067 40 1 -0.000000045 -0.000001812 -0.000002882 41 1 0.000000469 0.000004719 -0.000000860 42 1 -0.000000458 -0.000004057 0.000002631 43 1 -0.000000415 -0.000004975 -0.000001057 44 1 -0.000000144 0.000001214 0.000006756 45 1 -0.000000311 -0.000003454 0.000000039 46 1 0.000000260 0.000002673 -0.000000194 47 1 -0.000000190 -0.000001716 0.000001221 48 1 0.000000369 0.000004442 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000002025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000018 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= -2.00D-11 DEPred=-1.41D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 9.15D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00232 0.00313 0.00486 0.00543 Eigenvalues --- 0.00726 0.00995 0.01330 0.01391 0.01543 Eigenvalues --- 0.01637 0.01805 0.01915 0.02030 0.02043 Eigenvalues --- 0.02109 0.02120 0.02128 0.02159 0.02172 Eigenvalues --- 0.02174 0.02195 0.02207 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02266 0.02281 0.02340 Eigenvalues --- 0.02413 0.02468 0.02810 0.02909 0.03899 Eigenvalues --- 0.04707 0.04959 0.05164 0.05459 0.05628 Eigenvalues --- 0.05668 0.05869 0.06039 0.06666 0.06903 Eigenvalues --- 0.07816 0.07914 0.08385 0.09251 0.12707 Eigenvalues --- 0.14441 0.15250 0.15635 0.15986 0.15998 Eigenvalues --- 0.16002 0.16003 0.16007 0.16009 0.16014 Eigenvalues --- 0.16021 0.16060 0.16099 0.16398 0.17420 Eigenvalues --- 0.17887 0.19041 0.19578 0.21044 0.21985 Eigenvalues --- 0.22450 0.22828 0.23185 0.23544 0.23850 Eigenvalues --- 0.24094 0.24548 0.24561 0.24882 0.24976 Eigenvalues --- 0.25080 0.25517 0.25988 0.26279 0.27179 Eigenvalues --- 0.27481 0.28461 0.29354 0.30244 0.31459 Eigenvalues --- 0.32159 0.33120 0.33357 0.34025 0.34378 Eigenvalues --- 0.34490 0.34555 0.34666 0.34855 0.35247 Eigenvalues --- 0.35340 0.35378 0.35424 0.35532 0.35616 Eigenvalues --- 0.35648 0.35698 0.35930 0.36021 0.36308 Eigenvalues --- 0.36741 0.41282 0.41704 0.42319 0.42427 Eigenvalues --- 0.42662 0.43376 0.45088 0.45380 0.45826 Eigenvalues --- 0.46433 0.46701 0.47013 0.47276 0.47475 Eigenvalues --- 0.48056 0.48285 0.48702 0.50087 0.51123 Eigenvalues --- 0.52283 0.53070 0.54687 0.55132 0.59077 Eigenvalues --- 0.62456 0.64871 1.22195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.30761861D-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= 1.42655484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 0.00000 0.00000 -0.00000 -0.00000 3.23212 R3 2.56441 -0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 0.00000 0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 0.00000 0.00000 0.00000 0.00000 2.73794 R9 2.54290 0.00000 0.00000 0.00000 0.00000 2.54290 R10 2.45927 0.00000 0.00000 0.00000 0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 0.00000 0.00000 2.63647 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 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0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.702375D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7104 -DE/DX = 0.0 ! ! R3 R(2,16) 1.357 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3442 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4122 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4489 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3456 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3014 -DE/DX = 0.0 ! ! R11 R(6,18) 1.378 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3279 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3254 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3556 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1695 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5249 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5015 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0959 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0937 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4046 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0855 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4049 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4037 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4234 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2655 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8229 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8169 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5582 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9058 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7658 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.0008 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2989 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8325 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7828 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7502 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1579 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7429 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5035 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0579 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1793 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9774 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5745 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2202 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6323 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7227 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8516 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4725 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7506 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8399 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6298 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0743 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.293 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3864 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7234 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4134 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5646 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.3961 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2843 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8419 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9778 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1798 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1875 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7797 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2435 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8775 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.878 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6603 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2932 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0461 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1925 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0543 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7531 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.386 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5868 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0273 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6516 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.4055 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.94 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4643 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5551 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9765 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4927 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4023 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.105 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5371 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8721 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5908 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.476 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2072 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3149 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9867 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1844 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.829 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9676 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8017 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2307 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8968 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3159 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7873 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9014 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3582 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7404 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6567 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1538 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1895 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0336 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0328 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4588 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3116 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3717 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.6993 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.9994 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.1064 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.5269 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1315 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9096 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4323 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0619 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7856 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.763 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7428 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0192 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2974 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2834 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3581 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2227 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4052 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.354 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1103 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8789 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2638 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2436 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0452 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5684 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.476 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9718 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.4825 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.8245 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.9832 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.478 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1711 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0212 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.64 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -170.0531 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8608 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4054 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1497 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5642 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.8082 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.6368 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7778 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3783 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9333 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6521 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0492 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3141 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.2421 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.3946 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.4331 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9302 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0009 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2471 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.162 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2113 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5408 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6259 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4735 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2786 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6363 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 101.9989 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7442 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4262 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8307 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1994 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0575 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0173 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2184 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.409 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1733 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3701 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9722 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0318 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6259 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4587 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4171 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2099 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6658 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0613 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.929 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7124 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2779 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2365 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.4917 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5138 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2587 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.579 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.4441 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.6811 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.2957 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9792 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1057 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.146 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7691 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8911 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0232 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1184 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9673 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8849 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1486 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0922 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8743 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8692 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.128 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1083 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8945 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0118 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9872 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9551 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0459 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0437 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9486 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9591 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0486 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0546 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9428 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9464 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0562 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0387 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9689 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761983 -1.455935 2.590363 2 9 0 -3.561576 -1.046954 1.719173 3 9 0 -6.947932 -0.992629 -1.521498 4 8 0 -0.807801 0.398216 -1.194843 5 7 0 -2.256836 1.996804 0.866952 6 7 0 1.600806 -1.023287 0.196114 7 7 0 -2.030687 2.790711 -0.215269 8 7 0 -3.938346 3.410138 0.846305 9 7 0 8.794327 0.587303 -1.735619 10 6 0 -1.523859 -0.145792 -0.105924 11 6 0 -0.842225 -1.500987 0.250490 12 6 0 -1.428112 0.829448 1.089838 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410774 -0.970472 15 6 0 0.517372 -1.309113 0.857997 16 6 0 -3.939321 -0.824078 0.434979 17 6 0 -3.439382 -0.163218 -1.786865 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121643 20 6 0 -4.766074 -0.362094 -2.155130 21 6 0 -3.400027 2.371757 1.469687 22 6 0 2.418203 -1.093292 2.365018 23 6 0 -5.660566 -0.795971 -1.188544 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068484 3.618070 -0.172456 26 6 0 5.138326 -0.426438 1.262523 27 6 0 4.131984 -0.414890 -0.932697 28 6 0 6.369665 -0.127670 0.707283 29 6 0 5.358969 -0.116126 -1.500427 30 6 0 6.491019 0.029981 -0.683473 31 6 0 7.755529 0.336212 -1.260683 32 1 0 -1.480881 -1.969966 1.007516 33 1 0 -0.388194 1.150041 1.199661 34 1 0 -1.755133 0.369007 2.022896 35 1 0 -0.120133 -1.965621 -1.733747 36 1 0 -1.752179 -2.572918 -1.399444 37 1 0 -0.343157 -3.381809 -0.694612 38 1 0 -1.067720 1.334347 -1.263667 39 1 0 -2.718094 0.171423 -2.524742 40 1 0 -5.976002 -1.370113 0.872770 41 1 0 -5.106195 -0.186372 -3.168927 42 1 0 -3.783648 1.870496 2.347730 43 1 0 3.092396 -1.056865 3.208857 44 1 0 -3.189177 4.403583 -0.905255 45 1 0 5.064198 -0.543764 2.339114 46 1 0 3.253757 -0.528298 -1.558774 47 1 0 7.242958 -0.014365 1.340702 48 1 0 5.451035 0.005825 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429379 0.000000 3 F 8.750134 4.687463 0.000000 4 O 4.497765 4.261841 6.304155 0.000000 5 N 4.899472 3.419516 6.053741 2.984324 0.000000 6 N 2.573565 5.382421 8.719636 3.123591 4.944935 7 N 5.805564 4.562166 6.340284 2.859904 1.361115 8 N 6.986666 4.557359 5.835106 4.799820 2.196682 9 N 9.349198 12.933473 15.822792 9.619202 11.440642 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503009 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116151 6.372169 2.818341 5.004320 15 C 1.755700 4.177101 7.841742 2.980807 4.315715 16 C 5.210295 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291496 9.970670 4.342699 5.732601 19 C 6.532945 2.340383 2.347519 4.869799 4.340178 20 C 7.367198 4.114617 2.357874 4.143446 4.581883 21 C 5.764500 3.431606 5.731833 4.208827 1.345646 22 C 1.710367 6.014733 10.140987 5.030339 5.800766 23 C 7.480964 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679321 11.131291 5.174387 6.776419 25 C 6.931896 5.058048 6.174835 4.064902 2.089891 26 C 4.687793 8.733949 12.415674 6.486534 7.792111 27 C 4.985242 8.162278 11.110581 5.013117 7.062014 28 C 6.062704 10.024896 13.530484 7.443833 8.885685 29 C 6.297772 9.529343 12.338091 6.195722 8.250421 30 C 6.763713 10.391688 13.503830 7.325972 9.099296 31 C 8.182423 11.784293 14.765690 8.563808 10.369757 32 H 2.792861 2.384890 6.102437 3.303287 4.044395 33 H 3.169869 3.894487 7.417945 2.544594 2.078348 34 H 3.160428 2.315260 6.432880 3.354421 2.058552 35 H 4.442504 4.960860 6.900043 2.520125 5.199034 36 H 4.846362 3.915132 5.432131 3.124316 5.125777 37 H 3.965021 4.651465 7.072126 3.841187 5.918626 38 H 5.097748 4.559303 6.329154 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953987 2.578815 2.611448 5.840575 5.016808 41 H 8.319659 5.198074 2.599244 4.766019 5.401243 42 H 5.637976 2.992643 5.760304 4.855214 2.130683 43 H 2.443894 6.818695 11.099034 6.059816 6.589666 44 H 7.884476 6.060912 6.605081 4.668809 3.130904 45 H 4.405024 8.662650 12.625255 6.917843 7.887921 46 H 4.927960 7.580416 10.212318 4.181761 6.528930 47 H 6.755946 10.860360 14.509670 8.450676 9.721899 48 H 7.127423 10.038499 12.483597 6.421102 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151116 13.294950 0.000000 10 C 3.259564 2.981926 4.402400 10.471786 0.000000 11 C 2.489891 4.477504 5.836104 10.058266 1.558271 12 C 3.661382 2.431656 3.608399 10.608492 1.545997 13 C 4.680508 3.328912 4.134722 11.886440 1.529507 14 C 2.976529 5.407427 6.876424 10.042918 2.541845 15 C 1.301390 4.945003 6.490369 8.878695 2.539505 16 C 5.548851 4.139132 4.254148 12.994202 2.566535 17 C 5.484107 3.630431 4.466701 12.256817 2.548548 18 C 1.377976 6.117401 7.906084 6.863421 4.428364 19 C 6.873100 5.025343 4.696991 14.280726 3.858750 20 C 6.819288 4.602780 4.891163 13.600067 3.841613 21 C 6.177106 2.211265 1.325379 12.734227 3.512920 22 C 2.318875 6.444841 7.936818 7.764959 4.747964 23 C 7.395707 5.194957 4.979760 14.531231 4.325176 24 C 2.452690 6.938219 8.890380 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343229 4.069024 26 C 3.742659 7.995540 9.862987 4.835584 6.807063 27 C 2.837468 6.983488 9.106367 4.835961 5.722284 28 C 4.879081 8.940579 10.899105 3.515386 7.935323 29 C 4.221964 8.044149 10.216739 3.514515 7.022737 30 C 5.079098 8.969968 11.069659 2.592845 8.037583 31 C 6.469244 10.143347 12.273351 1.169492 9.363378 32 H 3.324360 4.945860 5.916979 10.938204 2.137569 33 H 3.112327 2.718751 4.223326 9.656668 2.161821 34 H 4.066687 3.309073 3.924190 11.201125 2.202358 35 H 2.752088 5.345904 7.080551 9.272811 2.816386 36 H 4.023639 5.499850 6.754233 11.014935 2.759758 37 H 3.183554 6.416972 7.837752 10.016545 3.494627 38 H 3.848432 2.036527 4.123273 9.901555 1.933712 39 H 5.242450 3.559054 4.831381 11.546926 2.716156 40 H 7.614865 5.836249 5.196494 15.126063 4.719998 41 H 7.550350 5.200565 5.515509 13.995622 4.713466 42 H 6.480415 3.238616 2.156087 13.286300 3.897753 43 H 3.361932 7.264603 8.658354 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603883 4.910094 45 H 4.100911 8.245058 9.945231 5.638849 7.038401 46 H 2.461076 6.383273 8.545292 5.654534 5.008263 47 H 5.844816 9.812746 11.704410 3.497500 8.886342 48 H 4.853849 8.324536 10.557082 3.495640 7.400418 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047423 0.000000 15 C 1.501461 2.900363 3.863594 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821073 4.502923 17 C 3.561694 3.647740 1.396625 3.591208 4.895332 18 C 3.667859 4.465208 5.896817 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841726 5.842334 20 C 4.741379 4.805370 2.441106 4.652812 6.155533 21 C 4.798639 2.532084 3.406115 5.983010 5.410081 22 C 3.907407 4.485215 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164312 6.528290 24 C 4.932438 5.641508 7.049991 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687689 8.310162 6.611717 4.721860 27 C 5.227074 6.045966 7.132038 5.283660 4.131784 28 C 7.355679 7.865606 9.434815 7.672052 5.972257 29 C 6.590778 7.325848 8.410812 6.556581 5.516016 30 C 7.549346 8.154534 9.488186 7.656225 6.312984 31 C 8.920781 9.492497 10.793675 8.952396 7.719250 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055708 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769157 3.741905 39 H 3.744028 3.893872 2.131677 3.594078 4.909496 40 H 5.173009 5.056530 3.427959 5.629083 6.493678 41 H 5.621571 5.718152 3.426278 5.354443 7.007223 42 H 4.941384 2.866116 3.708875 6.203372 5.552296 43 H 4.942714 5.336985 7.144181 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034377 45 H 6.337544 6.752518 8.532560 6.954211 4.842839 46 H 4.582208 5.547839 6.332993 4.472196 3.733397 47 H 8.292695 8.715642 10.397205 8.667905 6.866067 48 H 7.060906 7.837645 8.700740 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785494 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402178 4.127078 6.925047 4.114158 4.741236 22 C 6.649483 7.239784 1.376703 8.010838 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779528 1.463878 9.287671 9.147626 25 C 4.567277 4.128198 7.414641 5.156694 4.759676 26 C 9.123958 9.107421 2.503355 10.490196 10.477672 27 C 8.196581 7.623551 2.482292 9.483075 8.981791 28 C 10.336069 10.121237 3.772442 11.691518 11.500132 29 C 9.523927 8.803138 3.759314 10.793062 10.149168 30 C 10.524844 9.993382 4.270597 11.838411 11.359650 31 C 11.873966 11.218393 5.693939 13.172098 12.572916 32 H 2.772144 3.861169 4.307452 4.003850 4.835294 33 H 4.134294 4.466960 3.699690 5.457696 5.719004 34 H 2.952221 4.199314 4.727011 4.237123 5.201555 35 H 4.537916 3.777419 4.084501 5.554208 4.932912 36 H 3.347706 2.967053 5.334133 4.131287 3.813445 37 H 4.555256 4.597712 4.284874 5.519657 5.551034 38 H 3.973699 2.853282 4.934938 5.020690 4.165386 39 H 3.352964 1.084760 6.559278 3.870448 2.148366 40 H 2.153575 3.868422 8.680666 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308108 4.620539 7.162073 3.951148 5.121071 43 H 7.562647 8.271636 2.221467 8.915856 9.539948 44 H 5.448613 4.657843 8.147896 5.913473 5.173052 45 H 9.206935 9.459355 2.733614 10.582670 10.810433 46 H 7.470134 6.706968 2.674757 8.704420 8.043690 47 H 11.248081 11.131766 4.647516 12.615417 12.512338 48 H 9.895692 8.926843 4.628933 11.105557 10.232330 21 22 23 24 25 21 C 0.000000 22 C 6.830811 0.000000 23 C 4.712826 8.830782 0.000000 24 C 8.028585 2.531804 9.800419 0.000000 25 C 2.088026 7.664166 5.218725 8.242007 0.000000 26 C 8.987562 3.009861 11.079727 1.404598 9.261152 27 C 8.382604 3.777857 9.803302 1.404067 8.287912 28 C 10.113124 4.392558 12.197018 2.426399 10.192309 29 C 9.577638 4.954253 11.044891 2.426747 9.312877 30 C 10.390034 5.209883 12.190091 2.806823 10.223484 31 C 11.663825 6.608801 13.463977 4.230175 11.362838 32 H 4.769411 4.220690 4.865255 5.680620 5.927813 33 H 3.261387 3.777097 6.106423 4.772555 3.893306 34 H 2.650042 4.435324 5.188732 6.037726 4.135321 35 H 6.311302 4.899385 5.688736 4.866805 6.504461 36 H 5.949548 5.809695 4.298547 6.363707 6.447208 37 H 6.865287 4.714208 5.933411 5.295505 7.529832 38 H 3.739933 5.586809 5.063411 5.680979 3.226328 39 H 4.611069 7.203526 3.373340 7.386074 4.187529 40 H 4.581871 8.530305 2.162904 10.014672 5.867549 41 H 5.565229 9.384221 2.144960 9.807360 5.254035 42 H 1.081383 6.873666 4.810208 8.374310 3.149098 43 H 7.545311 1.080707 9.798956 2.938018 8.440660 44 H 3.132591 8.506058 5.763972 8.849602 1.081014 45 H 8.994402 2.702581 11.292854 2.164344 9.474669 46 H 7.864778 4.051359 8.926022 2.148192 7.686675 47 H 10.907949 5.048917 13.172279 3.409713 11.036760 48 H 10.014724 5.899606 11.226377 3.410428 9.560362 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747317 5.237172 6.895189 6.474838 7.219716 34 H 6.980736 6.633866 8.245596 7.953590 8.685528 35 H 6.244846 4.596406 7.173156 5.787541 6.985187 36 H 7.692366 6.284768 8.739673 7.524257 8.673985 37 H 6.527729 5.374587 7.590567 6.620292 7.638482 38 H 6.927986 5.496025 7.831783 6.592591 7.692368 39 H 8.742090 7.057049 9.650015 8.146830 9.392446 40 H 11.161125 10.312301 12.409131 11.648438 12.641550 41 H 11.164478 9.507728 12.112960 10.597569 11.862532 42 H 9.276594 8.868000 10.477285 10.116443 10.869429 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867911 8.764579 10.700654 9.687765 10.624678 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546101 3.311393 0.000000 34 H 10.061594 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513020 1.773172 37 H 8.929325 2.486957 4.912022 4.842226 1.770630 38 H 8.879528 4.030813 2.561973 3.493696 3.465355 39 H 10.550914 4.311970 4.500811 4.652671 3.455724 40 H 14.000647 4.536970 6.138537 4.707767 6.437372 41 H 13.013010 5.810919 6.567350 6.204280 5.485096 42 H 12.187177 4.674190 3.655985 2.544574 6.692950 43 H 6.607743 5.156987 4.584954 5.190197 5.964521 44 H 11.681457 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822019 6.887410 6.744417 46 H 4.593712 5.575038 4.867195 6.222740 3.671464 47 H 2.674480 8.946549 7.720765 9.032054 8.214301 48 H 2.673212 8.048995 7.046304 8.555534 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805303 0.000000 39 H 3.119405 4.649211 2.380428 0.000000 40 H 4.944732 6.183248 5.997474 4.953119 0.000000 41 H 4.480634 6.246565 4.717190 2.499204 4.300363 42 H 6.157281 6.977072 4.550375 5.269083 4.181324 43 H 6.856002 5.696092 6.559567 8.254976 9.369700 44 H 7.140080 8.291956 3.748233 4.555857 6.653069 45 H 8.034755 6.818906 7.355796 9.205034 11.167768 46 H 5.409737 4.671948 4.715050 6.089803 9.581728 47 H 9.745105 8.545836 8.813009 10.686380 13.296538 48 H 7.740611 6.970140 6.780673 8.170959 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034347 0.000000 43 H 10.423568 7.522696 0.000000 44 H 5.465058 4.165554 9.284426 0.000000 45 H 11.571652 9.171319 2.215340 10.154820 0.000000 46 H 8.520463 8.398812 4.799555 8.140143 4.297844 47 H 13.147924 11.231778 4.669472 11.549547 2.454400 48 H 10.575696 10.629445 6.335626 9.837685 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0605600 0.0594170 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58370 -24.54669 -24.53745 -18.99372 -14.29186 Alpha occ. eigenvalues -- -14.23005 -14.20039 -14.19663 -14.19516 -10.16457 Alpha occ. eigenvalues -- -10.16141 -10.15267 -10.13819 -10.13736 -10.12247 Alpha occ. eigenvalues -- -10.12051 -10.11407 -10.11303 -10.11251 -10.10319 Alpha occ. eigenvalues -- -10.09942 -10.09650 -10.09219 -10.09147 -10.08617 Alpha occ. eigenvalues -- -10.08486 -10.08421 -10.08260 -10.08077 -10.07740 Alpha occ. eigenvalues -- -10.05926 -7.93776 -5.84914 -5.84508 -5.84123 Alpha occ. eigenvalues -- -1.21775 -1.21166 -1.05701 -1.01340 -0.94120 Alpha occ. eigenvalues -- -0.88505 -0.87241 -0.84557 -0.84319 -0.82158 Alpha occ. eigenvalues -- -0.79439 -0.77613 -0.76734 -0.74085 -0.73371 Alpha occ. eigenvalues -- -0.73268 -0.71196 -0.69659 -0.64142 -0.62763 Alpha occ. eigenvalues -- -0.60651 -0.60358 -0.60047 -0.59330 -0.57578 Alpha occ. eigenvalues -- -0.56595 -0.55491 -0.53050 -0.52611 -0.51131 Alpha occ. eigenvalues -- -0.51002 -0.50454 -0.48496 -0.48244 -0.46571 Alpha occ. eigenvalues -- -0.46255 -0.44797 -0.44313 -0.43890 -0.43210 Alpha occ. eigenvalues -- -0.42598 -0.42260 -0.41787 -0.41123 -0.40848 Alpha occ. eigenvalues -- -0.40384 -0.40128 -0.39970 -0.39577 -0.39087 Alpha occ. eigenvalues -- -0.38129 -0.37456 -0.37266 -0.36137 -0.35619 Alpha occ. eigenvalues -- -0.34631 -0.34259 -0.33944 -0.33388 -0.33313 Alpha occ. eigenvalues -- -0.33056 -0.32819 -0.32767 -0.32608 -0.31791 Alpha occ. eigenvalues -- -0.30731 -0.29980 -0.28172 -0.27877 -0.26332 Alpha occ. eigenvalues -- -0.26156 -0.26047 -0.25423 -0.25206 -0.24659 Alpha occ. eigenvalues -- -0.24287 -0.22907 -0.21179 Alpha virt. eigenvalues -- -0.08877 -0.05738 -0.04241 -0.04112 -0.03461 Alpha virt. eigenvalues -- -0.03066 -0.00979 0.00153 0.00585 0.01026 Alpha virt. eigenvalues -- 0.05891 0.06807 0.07639 0.08078 0.09017 Alpha virt. eigenvalues -- 0.10322 0.10803 0.10864 0.11546 0.11842 Alpha virt. eigenvalues -- 0.12688 0.12812 0.13555 0.13773 0.14580 Alpha virt. eigenvalues -- 0.14803 0.15092 0.15325 0.15654 0.16563 Alpha virt. eigenvalues -- 0.17054 0.17506 0.18091 0.18681 0.19327 Alpha virt. eigenvalues -- 0.19764 0.20088 0.20324 0.21023 0.22052 Alpha virt. eigenvalues -- 0.22852 0.23221 0.23972 0.24758 0.25306 Alpha virt. eigenvalues -- 0.27299 0.28565 0.28804 0.29469 0.30617 Alpha virt. eigenvalues -- 0.31615 0.31862 0.32354 0.33814 0.34888 Alpha virt. eigenvalues -- 0.36339 0.37273 0.37709 0.38431 0.39067 Alpha virt. eigenvalues -- 0.40536 0.41773 0.42961 0.43996 0.46721 Alpha virt. eigenvalues -- 0.47440 0.48616 0.49201 0.49782 0.50317 Alpha virt. eigenvalues -- 0.50469 0.50888 0.51113 0.51996 0.52690 Alpha virt. eigenvalues -- 0.52866 0.53499 0.54136 0.54412 0.55095 Alpha virt. eigenvalues -- 0.55298 0.55939 0.56713 0.57216 0.57245 Alpha virt. eigenvalues -- 0.57276 0.57691 0.57976 0.58486 0.58934 Alpha virt. eigenvalues -- 0.59517 0.59842 0.60621 0.60689 0.61714 Alpha virt. eigenvalues -- 0.62192 0.63006 0.63257 0.63904 0.64210 Alpha virt. eigenvalues -- 0.64308 0.64380 0.64840 0.65576 0.66312 Alpha virt. eigenvalues -- 0.67435 0.68603 0.69736 0.70533 0.71450 Alpha virt. eigenvalues -- 0.71578 0.72011 0.72749 0.73283 0.73702 Alpha virt. eigenvalues -- 0.75070 0.75684 0.76375 0.76789 0.76932 Alpha virt. eigenvalues -- 0.77027 0.77475 0.78760 0.78909 0.79467 Alpha virt. eigenvalues -- 0.80294 0.80519 0.80763 0.81118 0.81429 Alpha virt. eigenvalues -- 0.82070 0.82272 0.83055 0.83862 0.84537 Alpha virt. eigenvalues -- 0.84694 0.85120 0.85808 0.86115 0.86411 Alpha virt. eigenvalues -- 0.86620 0.87533 0.88008 0.88562 0.89064 Alpha virt. eigenvalues -- 0.90260 0.91757 0.91927 0.92962 0.93558 Alpha virt. eigenvalues -- 0.93845 0.95493 0.95645 0.95865 0.97628 Alpha virt. eigenvalues -- 0.98039 0.99365 0.99985 1.00672 1.01575 Alpha virt. eigenvalues -- 1.02619 1.03223 1.04696 1.06178 1.08073 Alpha virt. eigenvalues -- 1.08632 1.10394 1.10757 1.11957 1.12774 Alpha virt. eigenvalues -- 1.14007 1.14851 1.15635 1.16392 1.16906 Alpha virt. eigenvalues -- 1.17642 1.18316 1.19268 1.20000 1.20693 Alpha virt. eigenvalues -- 1.21108 1.22335 1.22997 1.23746 1.25339 Alpha virt. eigenvalues -- 1.26505 1.26938 1.28174 1.28869 1.30273 Alpha virt. eigenvalues -- 1.30574 1.31111 1.31449 1.32664 1.33156 Alpha virt. eigenvalues -- 1.33332 1.33944 1.34554 1.35259 1.35716 Alpha virt. eigenvalues -- 1.36217 1.36678 1.37255 1.38678 1.39780 Alpha virt. eigenvalues -- 1.40766 1.41317 1.41681 1.43185 1.44234 Alpha virt. eigenvalues -- 1.44910 1.46089 1.47548 1.48122 1.48601 Alpha virt. eigenvalues -- 1.49786 1.51116 1.51886 1.53000 1.54005 Alpha virt. eigenvalues -- 1.57384 1.58040 1.59394 1.60261 1.61804 Alpha virt. eigenvalues -- 1.62994 1.63822 1.65123 1.67787 1.69216 Alpha virt. eigenvalues -- 1.70671 1.72112 1.72716 1.73405 1.74385 Alpha virt. eigenvalues -- 1.74668 1.75081 1.75552 1.76866 1.78315 Alpha virt. eigenvalues -- 1.78633 1.78759 1.79093 1.79757 1.80896 Alpha virt. eigenvalues -- 1.80996 1.81420 1.83053 1.84027 1.84477 Alpha virt. eigenvalues -- 1.85484 1.86022 1.86317 1.87498 1.88440 Alpha virt. eigenvalues -- 1.89638 1.90093 1.90664 1.91289 1.91838 Alpha virt. eigenvalues -- 1.91905 1.92149 1.92755 1.93221 1.94756 Alpha virt. eigenvalues -- 1.95157 1.96251 1.96949 1.97104 1.97861 Alpha virt. eigenvalues -- 1.98972 1.99634 2.01571 2.02388 2.03235 Alpha virt. eigenvalues -- 2.04237 2.04390 2.04971 2.05238 2.06640 Alpha virt. eigenvalues -- 2.07882 2.08189 2.08846 2.09602 2.10462 Alpha virt. eigenvalues -- 2.11198 2.11450 2.13334 2.13903 2.14582 Alpha virt. eigenvalues -- 2.17791 2.18871 2.20452 2.21192 2.22447 Alpha virt. 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0.001554 -0.022296 0.527350 -0.000003 0.000001 35 H -0.000000 0.004465 0.000016 -0.000003 0.540026 -0.027675 36 H -0.000000 -0.003441 -0.000001 0.000001 -0.027675 0.566334 37 H 0.000000 -0.004498 0.000001 -0.000008 -0.027552 -0.026690 38 H 0.000000 -0.000184 0.000165 0.000124 -0.000158 -0.000041 39 H -0.000000 -0.000016 -0.000017 -0.000031 0.000035 -0.000053 40 H 0.000000 0.000004 -0.000000 -0.000002 -0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 42 H -0.000000 -0.000006 -0.000073 0.000584 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000004 0.000005 -0.000000 0.000000 45 H -0.000171 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 46 H -0.000153 0.000000 0.000002 -0.000000 0.000168 -0.000000 47 H -0.003434 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.003621 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000495 0.000006 0.000000 0.000000 0.000000 0.000001 2 F -0.000000 0.000002 -0.000022 -0.000648 0.000001 0.001472 3 F 0.000000 0.000000 -0.000024 -0.001485 -0.000878 -0.000000 4 O 0.000150 0.283240 0.017488 0.000000 0.000004 0.000001 5 N 0.000001 -0.006192 0.000040 -0.000000 -0.000001 -0.041327 6 N 0.000072 -0.000022 -0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.043205 -0.000038 0.000000 -0.000001 0.002581 8 N 0.000000 0.000238 -0.000001 -0.000000 0.000000 -0.025870 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004502 -0.021696 -0.009380 -0.000078 -0.000089 -0.000063 11 C -0.031397 0.006580 -0.000012 0.000001 0.000001 0.000008 12 C -0.000055 -0.007487 0.000495 0.000000 0.000001 0.001863 13 C -0.000021 -0.001344 -0.038422 0.003184 0.002309 -0.000040 14 C 0.390091 -0.000068 0.000258 0.000000 -0.000001 -0.000000 15 C -0.003015 -0.000084 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000026 0.000036 0.003555 -0.026843 0.000504 -0.000607 17 C 0.000020 0.000286 0.371408 0.000091 -0.025885 0.000001 18 C -0.000055 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000223 0.363918 0.004053 -0.000052 20 C 0.000002 -0.000060 -0.024806 0.003939 0.373180 0.000007 21 C 0.000000 0.000851 -0.000004 -0.000002 -0.000000 0.391132 22 C -0.000033 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001972 -0.025400 -0.033176 0.000002 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000271 0.000025 -0.000000 0.000001 0.005751 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 -0.004498 -0.000184 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000165 -0.000017 -0.000000 -0.000000 -0.000073 34 H -0.000008 0.000124 -0.000031 -0.000002 -0.000000 0.000584 35 H -0.027552 -0.000158 0.000035 -0.000000 -0.000000 0.000000 36 H -0.026690 -0.000041 -0.000053 -0.000001 -0.000003 -0.000000 37 H 0.554178 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.344958 -0.001008 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001008 0.518712 0.000013 -0.003806 0.000000 40 H 0.000000 0.000000 0.000013 0.485209 -0.000117 0.000014 41 H 0.000000 0.000002 -0.003806 -0.000117 0.504342 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000014 -0.000000 0.457268 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000002 -0.000003 -0.000000 -0.000000 -0.000090 45 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029985 -0.000000 -0.000018 0.000088 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000071 -0.000000 -0.000000 5 N 0.000000 0.004567 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003611 0.000000 -0.000010 0.014718 0.000001 -0.000004 7 N 0.000000 -0.045461 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038405 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000717 0.000715 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000043 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000019 -0.000000 -0.000000 15 C 0.002802 -0.000000 -0.000001 -0.000328 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 -0.000000 0.000000 18 C -0.006947 0.000000 -0.008319 -0.008673 -0.000145 -0.000128 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006108 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.365030 -0.000000 0.003753 0.000556 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004244 0.000000 -0.034066 -0.037374 0.001445 0.001575 25 C 0.000000 0.404322 0.000000 -0.000000 0.000000 0.000000 26 C 0.001639 -0.000000 0.372003 0.003718 -0.024538 0.000435 27 C -0.000189 -0.000000 0.003895 0.375690 0.000513 -0.024777 28 C 0.000082 -0.000000 -0.028139 0.000478 0.375989 0.003297 29 C 0.000001 -0.000000 0.000546 -0.031729 0.003190 0.376575 30 C -0.000001 0.000000 0.002450 0.002584 -0.036476 -0.037141 31 C 0.000000 0.000000 -0.000171 -0.000153 -0.003434 -0.003621 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000168 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.459133 -0.000000 0.000430 -0.000006 0.000001 0.000000 44 H -0.000000 0.485563 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000430 -0.000000 0.533619 -0.000145 -0.003804 0.000017 46 H -0.000006 -0.000000 -0.000145 0.514923 0.000016 -0.003671 47 H 0.000001 -0.000000 -0.003804 0.000016 0.502502 -0.000137 48 H 0.000000 0.000000 0.000017 -0.003671 -0.000137 0.503966 Mulliken charges: 1 1 S 0.294311 2 F -0.332677 3 F -0.330007 4 O -0.618089 5 N -0.264386 6 N -0.486295 7 N -0.338770 8 N -0.521224 9 N -0.534611 10 C 0.293551 11 C -0.123376 12 C -0.109062 13 C -0.022261 14 C -0.378917 15 C 0.061959 16 C 0.383357 17 C -0.156251 18 C 0.289099 19 C -0.284039 20 C -0.219388 21 C 0.251405 22 C -0.408113 23 C 0.423413 24 C 0.067391 25 C 0.205928 26 C -0.164567 27 C -0.155641 28 C -0.139142 29 C -0.133282 30 C 0.055700 31 C 0.271621 32 H 0.144558 33 H 0.182254 34 H 0.170826 35 H 0.153787 36 H 0.133278 37 H 0.143779 38 H 0.358934 39 H 0.163438 40 H 0.198200 41 H 0.179558 42 H 0.207458 43 H 0.208682 44 H 0.183505 45 H 0.157961 46 H 0.169090 47 H 0.184159 48 H 0.182898 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294311 2 F -0.332677 3 F -0.330007 4 O -0.259155 5 N -0.264386 6 N -0.486295 7 N -0.338770 8 N -0.521224 9 N -0.534611 10 C 0.293551 11 C 0.021182 12 C 0.244018 13 C -0.022261 14 C 0.051928 15 C 0.061959 16 C 0.383357 17 C 0.007187 18 C 0.289099 19 C -0.085839 20 C -0.039830 21 C 0.458863 22 C -0.199431 23 C 0.423413 24 C 0.067391 25 C 0.389432 26 C -0.006607 27 C 0.013448 28 C 0.045016 29 C 0.049616 30 C 0.055700 31 C 0.271621 Electronic spatial extent (au): = 17571.8715 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5087 Y= -2.9498 Z= 5.3332 Tot= 8.2152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.0217 YY= -188.2823 ZZ= -166.1916 XY= 0.0303 XZ= 27.9239 YZ= -4.8768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5231 YY= 16.2162 ZZ= 38.3069 XY= 0.0303 XZ= 27.9239 YZ= -4.8768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -681.1967 YYY= 23.5268 ZZZ= -35.9495 XYY= 10.5162 XXY= -109.2133 XXZ= 237.0425 XZZ= -28.3801 YZZ= 14.7903 YYZ= -38.0193 XYZ= 32.1631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27068.3486 YYYY= -2551.6883 ZZZZ= -1999.1678 XXXY= -52.3512 XXXZ= 1965.8654 YYYX= 541.0524 YYYZ= -38.4264 ZZZX= 119.3271 ZZZY= 54.3104 XXYY= -3837.1022 XXZZ= -3532.3380 YYZZ= -785.3108 XXYZ= 20.0645 YYXZ= 75.1268 ZZXY= 52.5158 N-N= 3.101892699143D+03 E-N=-1.040608656828D+04 KE= 1.783671509246D+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=n,n-diMethylformamide)\\gaussian input\\0,1 \S,0.7619827137,-1.455934819,2.5903634499\F,-3.5615759509,-1.046953547 6,1.7191731542\F,-6.947931701,-0.9926294458,-1.5214982754\O,-0.8078006 211,0.3982160632,-1.1948433808\N,-2.2568364346,1.9968042626,0.86695219 24\N,1.6008061472,-1.0232870493,0.1961142997\N,-2.0306866999,2.7907110 99,-0.2152689322\N,-3.9383460321,3.4101381185,0.8463045333\N,8.7943270 31,0.5873027144,-1.735619018\C,-1.5238590106,-0.1457922316,-0.10592371 05\C,-0.8422253825,-1.5009867342,0.2504901498\C,-1.4281123739,0.829448 402,1.0898380701\C,-2.9859301077,-0.3867777434,-0.484956885\C,-0.76005 89315,-2.4107736373,-0.9704724238\C,0.5173722341,-1.3091125928,0.85799 74887\C,-3.9393206686,-0.8240784341,0.4349793722\C,-3.4393823642,-0.16 32177013,-1.7868645037\C,2.6902254529,-0.8950240624,1.0301002954\C,-5. 2718807378,-1.0348901365,0.1216427296\C,-4.7660737285,-0.3620941407,-2 .1551299307\C,-3.4000272666,2.3717566102,1.469686688\C,2.4182025064,-1 .0932923094,2.3650178825\C,-5.6605662069,-0.7959713091,-1.1885441255\C ,3.9984578317,-0.5765122664,0.4556300608\C,-3.0684837944,3.6180704983, -0.1724563976\C,5.1383256358,-0.4264377525,1.2625226012\C,4.1319842471 ,-0.4148904235,-0.9326974529\C,6.369664664,-0.1276700723,0.7072825979\ C,5.3589686283,-0.1161261456,-1.5004266605\C,6.4910193228,0.0299811375 ,-0.683473182\C,7.7555293822,0.3362123932,-1.2606831611\H,-1.480881032 1,-1.9699656947,1.0075157192\H,-0.3881937139,1.1500408379,1.1996605988 \H,-1.7551327872,0.369007236,2.0228962727\H,-0.120133421,-1.9656211451 ,-1.7337466928\H,-1.7521792672,-2.5729176116,-1.3994444653\H,-0.343157 2191,-3.3818093305,-0.6946120669\H,-1.0677199366,1.3343465472,-1.26366 66133\H,-2.7180937636,0.1714230685,-2.5247416938\H,-5.976002197,-1.370 1131246,0.8727697948\H,-5.1061946582,-0.1863724929,-3.1689269782\H,-3. 7836479549,1.8704955875,2.3477303571\H,3.0923956934,-1.0568649654,3.20 8857271\H,-3.1891772422,4.4035826457,-0.9052551792\H,5.0641980189,-0.5 437636462,2.3391135647\H,3.2537569509,-0.5282975468,-1.5587737491\H,7. 2429575729,-0.0143653837,1.3407022649\H,5.4510351726,0.0058252747,-2.5 745379306\\Version=ES64L-G16RevA.03\HF=-1795.289907\RMSD=4.223e-09\RMS F=2.025e-06\Dipole=-2.1672919,-1.1605262,2.0982555\Quadrupole=-40.5365 972,12.0563515,28.4802457,0.0225162,20.7607363,-3.625793\PG=C01 [X(C22 H17F2N5O1S1)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 13 hours 23 minutes 14.2 seconds. Elapsed time: 0 days 3 hours 21 minutes 5.7 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 12:05:26 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-60243.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7619827137,-1.455934819,2.5903634499 F,0,-3.5615759509,-1.0469535476,1.7191731542 F,0,-6.947931701,-0.9926294458,-1.5214982754 O,0,-0.8078006211,0.3982160632,-1.1948433808 N,0,-2.2568364346,1.9968042626,0.8669521924 N,0,1.6008061472,-1.0232870493,0.1961142997 N,0,-2.0306866999,2.790711099,-0.2152689322 N,0,-3.9383460321,3.4101381185,0.8463045333 N,0,8.794327031,0.5873027144,-1.735619018 C,0,-1.5238590106,-0.1457922316,-0.1059237105 C,0,-0.8422253825,-1.5009867342,0.2504901498 C,0,-1.4281123739,0.829448402,1.0898380701 C,0,-2.9859301077,-0.3867777434,-0.484956885 C,0,-0.7600589315,-2.4107736373,-0.9704724238 C,0,0.5173722341,-1.3091125928,0.8579974887 C,0,-3.9393206686,-0.8240784341,0.4349793722 C,0,-3.4393823642,-0.1632177013,-1.7868645037 C,0,2.6902254529,-0.8950240624,1.0301002954 C,0,-5.2718807378,-1.0348901365,0.1216427296 C,0,-4.7660737285,-0.3620941407,-2.1551299307 C,0,-3.4000272666,2.3717566102,1.469686688 C,0,2.4182025064,-1.0932923094,2.3650178825 C,0,-5.6605662069,-0.7959713091,-1.1885441255 C,0,3.9984578317,-0.5765122664,0.4556300608 C,0,-3.0684837944,3.6180704983,-0.1724563976 C,0,5.1383256358,-0.4264377525,1.2625226012 C,0,4.1319842471,-0.4148904235,-0.9326974529 C,0,6.369664664,-0.1276700723,0.7072825979 C,0,5.3589686283,-0.1161261456,-1.5004266605 C,0,6.4910193228,0.0299811375,-0.683473182 C,0,7.7555293822,0.3362123932,-1.2606831611 H,0,-1.4808810321,-1.9699656947,1.0075157192 H,0,-0.3881937139,1.1500408379,1.1996605988 H,0,-1.7551327872,0.369007236,2.0228962727 H,0,-0.120133421,-1.9656211451,-1.7337466928 H,0,-1.7521792672,-2.5729176116,-1.3994444653 H,0,-0.3431572191,-3.3818093305,-0.6946120669 H,0,-1.0677199366,1.3343465472,-1.2636666133 H,0,-2.7180937636,0.1714230685,-2.5247416938 H,0,-5.976002197,-1.3701131246,0.8727697948 H,0,-5.1061946582,-0.1863724929,-3.1689269782 H,0,-3.7836479549,1.8704955875,2.3477303571 H,0,3.0923956934,-1.0568649654,3.208857271 H,0,-3.1891772422,4.4035826457,-0.9052551792 H,0,5.0641980189,-0.5437636462,2.3391135647 H,0,3.2537569509,-0.5282975468,-1.5587737491 H,0,7.2429575729,-0.0143653837,1.3407022649 H,0,5.4510351726,0.0058252747,-2.5745379306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7104 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.357 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3442 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4122 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3611 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4489 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3456 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3014 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.378 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3279 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3254 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3556 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1695 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5583 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.546 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5295 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5249 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5015 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0959 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0907 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3952 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3966 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0922 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.385 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3911 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0848 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3767 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4639 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3874 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3866 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0814 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0807 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4046 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4041 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.081 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3834 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0855 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3846 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0845 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4049 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0848 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4037 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0849 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4234 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2655 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.8229 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.8169 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5582 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9058 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.7658 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.0008 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2989 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8325 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7828 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.7502 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1579 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.7429 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5035 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0579 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.1793 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9774 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5745 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.2202 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6323 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7227 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8516 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4725 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7506 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1362 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8399 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.6298 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.0743 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.293 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.3864 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7234 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4134 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.5646 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.3961 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2843 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8419 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9778 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1798 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0287 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1875 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7797 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2435 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8775 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.878 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6603 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2932 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.0461 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1925 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0543 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7531 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.386 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5868 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0273 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.6516 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.4055 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.94 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4643 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5551 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9765 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4927 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4023 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.105 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5371 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8721 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5908 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.476 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.2072 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.3149 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9867 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1844 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.829 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9676 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8017 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2307 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8968 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3159 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7873 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9014 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3582 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7404 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6567 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1538 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1895 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0336 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0328 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4588 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.3116 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3717 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.6993 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.9994 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.1064 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.5269 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1315 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9096 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.4323 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.0619 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.7856 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.763 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.7428 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.0192 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.2974 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2834 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3581 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.2227 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4052 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.354 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.1103 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.8789 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2638 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.2436 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0452 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5684 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.476 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.9718 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -54.4825 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 69.8245 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.9832 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.478 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.1711 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.0212 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 65.64 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -170.0531 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.8608 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.4054 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -46.1497 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.5642 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.8082 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.6368 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.7778 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.3783 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.9333 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.6521 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -175.0492 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.3141 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.2421 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.3946 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.4331 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.9302 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.0009 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2471 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.162 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.2113 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.5408 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.6259 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.4735 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.2786 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.6363 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 101.9989 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.7442 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4262 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 46.8307 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -14.1994 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.0575 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0173 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.2184 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.409 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1733 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.3701 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.9722 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0318 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.6259 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.4587 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.4171 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2099 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6658 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0613 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.929 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.7124 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.2779 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2365 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.4917 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5138 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2587 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 179.579 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -0.4441 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -0.6811 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 179.2957 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9792 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.1057 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.146 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7691 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8911 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0232 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1184 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9673 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.8849 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.1486 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.0922 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.8743 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.8692 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.128 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.1083 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8945 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.0118 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9872 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.9551 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.0459 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0437 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.9486 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9591 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0486 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0546 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9428 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9464 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.0562 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0387 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9587 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9689 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0337 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 0.761983 -1.455935 2.590363 2 9 0 -3.561576 -1.046954 1.719173 3 9 0 -6.947932 -0.992629 -1.521498 4 8 0 -0.807801 0.398216 -1.194843 5 7 0 -2.256836 1.996804 0.866952 6 7 0 1.600806 -1.023287 0.196114 7 7 0 -2.030687 2.790711 -0.215269 8 7 0 -3.938346 3.410138 0.846305 9 7 0 8.794327 0.587303 -1.735619 10 6 0 -1.523859 -0.145792 -0.105924 11 6 0 -0.842225 -1.500987 0.250490 12 6 0 -1.428112 0.829448 1.089838 13 6 0 -2.985930 -0.386778 -0.484957 14 6 0 -0.760059 -2.410774 -0.970472 15 6 0 0.517372 -1.309113 0.857997 16 6 0 -3.939321 -0.824078 0.434979 17 6 0 -3.439382 -0.163218 -1.786865 18 6 0 2.690225 -0.895024 1.030100 19 6 0 -5.271881 -1.034890 0.121643 20 6 0 -4.766074 -0.362094 -2.155130 21 6 0 -3.400027 2.371757 1.469687 22 6 0 2.418203 -1.093292 2.365018 23 6 0 -5.660566 -0.795971 -1.188544 24 6 0 3.998458 -0.576512 0.455630 25 6 0 -3.068484 3.618070 -0.172456 26 6 0 5.138326 -0.426438 1.262523 27 6 0 4.131984 -0.414890 -0.932697 28 6 0 6.369665 -0.127670 0.707283 29 6 0 5.358969 -0.116126 -1.500427 30 6 0 6.491019 0.029981 -0.683473 31 6 0 7.755529 0.336212 -1.260683 32 1 0 -1.480881 -1.969966 1.007516 33 1 0 -0.388194 1.150041 1.199661 34 1 0 -1.755133 0.369007 2.022896 35 1 0 -0.120133 -1.965621 -1.733747 36 1 0 -1.752179 -2.572918 -1.399444 37 1 0 -0.343157 -3.381809 -0.694612 38 1 0 -1.067720 1.334347 -1.263667 39 1 0 -2.718094 0.171423 -2.524742 40 1 0 -5.976002 -1.370113 0.872770 41 1 0 -5.106195 -0.186372 -3.168927 42 1 0 -3.783648 1.870496 2.347730 43 1 0 3.092396 -1.056865 3.208857 44 1 0 -3.189177 4.403583 -0.905255 45 1 0 5.064198 -0.543764 2.339114 46 1 0 3.253757 -0.528298 -1.558774 47 1 0 7.242958 -0.014365 1.340702 48 1 0 5.451035 0.005825 -2.574538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429379 0.000000 3 F 8.750134 4.687463 0.000000 4 O 4.497765 4.261841 6.304155 0.000000 5 N 4.899472 3.419516 6.053741 2.984324 0.000000 6 N 2.573565 5.382421 8.719636 3.123591 4.944935 7 N 5.805564 4.562166 6.340284 2.859904 1.361115 8 N 6.986666 4.557359 5.835106 4.799820 2.196682 9 N 9.349198 12.933473 15.822792 9.619202 11.440642 10 C 3.769816 2.880167 5.669352 1.412243 2.464643 11 C 2.837344 3.123787 6.377932 2.386869 3.823047 12 C 3.503009 2.910088 6.372398 2.406349 1.448855 13 C 4.964629 2.371790 4.139919 2.421653 2.835613 14 C 3.988468 4.116151 6.372169 2.818341 5.004320 15 C 1.755700 4.177101 7.841742 2.980807 4.315715 16 C 5.210295 1.357025 3.592764 3.735873 3.312813 17 C 6.203443 3.617765 3.615005 2.755162 3.620339 18 C 2.543062 6.291496 9.970670 4.342699 5.732601 19 C 6.532945 2.340383 2.347519 4.869799 4.340178 20 C 7.367198 4.114617 2.357874 4.143446 4.581883 21 C 5.764500 3.431606 5.731833 4.208827 1.345646 22 C 1.710367 6.014733 10.140987 5.030339 5.800766 23 C 7.480964 3.594937 1.344189 4.997545 4.859016 24 C 3.975581 7.679321 11.131291 5.174387 6.776419 25 C 6.931896 5.058048 6.174835 4.064902 2.089891 26 C 4.687793 8.733949 12.415674 6.486534 7.792111 27 C 4.985242 8.162278 11.110581 5.013117 7.062014 28 C 6.062704 10.024896 13.530484 7.443833 8.885685 29 C 6.297772 9.529343 12.338091 6.195722 8.250421 30 C 6.763713 10.391688 13.503830 7.325972 9.099296 31 C 8.182423 11.784293 14.765690 8.563808 10.369757 32 H 2.792861 2.384890 6.102437 3.303287 4.044395 33 H 3.169869 3.894487 7.417945 2.544594 2.078348 34 H 3.160428 2.315260 6.432880 3.354421 2.058552 35 H 4.442504 4.960860 6.900043 2.520125 5.199034 36 H 4.846362 3.915132 5.432131 3.124316 5.125777 37 H 3.965021 4.651465 7.072126 3.841187 5.918626 38 H 5.097748 4.559303 6.329154 0.973979 2.528317 39 H 6.397150 4.495188 4.500338 2.338650 3.879222 40 H 6.953987 2.578815 2.611448 5.840575 5.016808 41 H 8.319659 5.198074 2.599244 4.766019 5.401243 42 H 5.637976 2.992643 5.760304 4.855214 2.130683 43 H 2.443894 6.818695 11.099034 6.059816 6.589666 44 H 7.884476 6.060912 6.605081 4.668809 3.130904 45 H 4.405024 8.662650 12.625255 6.917843 7.887921 46 H 4.927960 7.580416 10.212318 4.181761 6.528930 47 H 6.755946 10.860360 14.509670 8.450676 9.721899 48 H 7.127423 10.038499 12.483597 6.421102 8.672897 6 7 8 9 10 6 N 0.000000 7 N 5.282382 0.000000 8 N 7.124620 2.269315 0.000000 9 N 7.620521 11.151116 13.294950 0.000000 10 C 3.259564 2.981926 4.402400 10.471786 0.000000 11 C 2.489891 4.477504 5.836104 10.058266 1.558271 12 C 3.661382 2.431656 3.608399 10.608492 1.545997 13 C 4.680508 3.328912 4.134722 11.886440 1.529507 14 C 2.976529 5.407427 6.876424 10.042918 2.541845 15 C 1.301390 4.945003 6.490369 8.878695 2.539505 16 C 5.548851 4.139132 4.254148 12.994202 2.566535 17 C 5.484107 3.630431 4.466701 12.256817 2.548548 18 C 1.377976 6.117401 7.906084 6.863421 4.428364 19 C 6.873100 5.025343 4.696991 14.280726 3.858750 20 C 6.819288 4.602780 4.891163 13.600067 3.841613 21 C 6.177106 2.211265 1.325379 12.734227 3.512920 22 C 2.318875 6.444841 7.936818 7.764959 4.747964 23 C 7.395707 5.194957 4.979760 14.531231 4.325176 24 C 2.452690 6.938219 8.890380 5.399667 5.567481 25 C 6.593960 1.327923 1.355644 12.343229 4.069024 26 C 3.742659 7.995540 9.862987 4.835584 6.807063 27 C 2.837468 6.983488 9.106367 4.835961 5.722284 28 C 4.879081 8.940579 10.899105 3.515386 7.935323 29 C 4.221964 8.044149 10.216739 3.514515 7.022737 30 C 5.079098 8.969968 11.069659 2.592845 8.037583 31 C 6.469244 10.143347 12.273351 1.169492 9.363378 32 H 3.324360 4.945860 5.916979 10.938204 2.137569 33 H 3.112327 2.718751 4.223326 9.656668 2.161821 34 H 4.066687 3.309073 3.924190 11.201125 2.202358 35 H 2.752088 5.345904 7.080551 9.272811 2.816386 36 H 4.023639 5.499850 6.754233 11.014935 2.759758 37 H 3.183554 6.416972 7.837752 10.016545 3.494627 38 H 3.848432 2.036527 4.123273 9.901555 1.933712 39 H 5.242450 3.559054 4.831381 11.546926 2.716156 40 H 7.614865 5.836249 5.196494 15.126063 4.719998 41 H 7.550350 5.200565 5.515509 13.995622 4.713466 42 H 6.480415 3.238616 2.156087 13.286300 3.897753 43 H 3.361932 7.264603 8.658354 7.724193 5.755661 44 H 7.321740 2.102269 2.148522 12.603883 4.910094 45 H 4.100911 8.245058 9.945231 5.638849 7.038401 46 H 2.461076 6.383273 8.545292 5.654534 5.008263 47 H 5.844816 9.812746 11.704410 3.497500 8.886342 48 H 4.853849 8.324536 10.557082 3.495640 7.400418 11 12 13 14 15 11 C 0.000000 12 C 2.545328 0.000000 13 C 2.525433 2.527050 0.000000 14 C 1.524865 3.897462 3.047423 0.000000 15 C 1.501461 2.900363 3.863594 2.487728 0.000000 16 C 3.175569 3.077200 1.395159 3.821073 4.502923 17 C 3.561694 3.647740 1.396625 3.591208 4.895332 18 C 3.667859 4.465208 5.896817 4.266644 2.218644 19 C 4.455973 4.380378 2.452261 4.841726 5.842334 20 C 4.741379 4.805370 2.441106 4.652812 6.155533 21 C 4.798639 2.532084 3.406115 5.983010 5.410081 22 C 3.907407 4.485215 6.150298 4.791931 2.435333 23 C 5.077822 5.074119 2.795738 5.164312 6.528290 24 C 4.932438 5.641508 7.049991 5.295448 3.580022 25 C 5.598201 3.472840 4.017870 6.504815 6.180399 26 C 6.160021 6.687689 8.310162 6.611717 4.721860 27 C 5.227074 6.045966 7.132038 5.283660 4.131784 28 C 7.355679 7.865606 9.434815 7.672052 5.972257 29 C 6.590778 7.325848 8.410812 6.556581 5.516016 30 C 7.549346 8.154534 9.488186 7.656225 6.312984 31 C 8.920781 9.492497 10.793675 8.952396 7.719250 32 H 1.095860 2.801121 2.645587 2.150891 2.110000 33 H 2.852195 1.093742 3.456585 4.186545 2.642767 34 H 2.733441 1.090663 2.894028 4.204475 3.055708 35 H 2.162059 4.182805 3.502144 1.090987 2.748555 36 H 2.167795 4.228196 2.671635 1.092982 3.441527 37 H 2.163280 4.700647 3.999802 1.092161 2.728952 38 H 3.222209 2.433884 2.692246 3.769157 3.741905 39 H 3.744028 3.893872 2.131677 3.594078 4.909496 40 H 5.173009 5.056530 3.427959 5.629083 6.493678 41 H 5.621571 5.718152 3.426278 5.354443 7.007223 42 H 4.941384 2.866116 3.708875 6.203372 5.552296 43 H 4.942714 5.336985 7.144181 5.843053 3.495843 44 H 6.458163 4.456028 4.813056 7.234661 7.034377 45 H 6.337544 6.752518 8.532560 6.954211 4.842839 46 H 4.582208 5.547839 6.332993 4.472196 3.733397 47 H 8.292695 8.715642 10.397205 8.667905 6.866067 48 H 7.060906 7.837645 8.700740 6.854974 6.152430 16 17 18 19 20 16 C 0.000000 17 C 2.371343 0.000000 18 C 6.656582 6.785494 0.000000 19 C 1.385041 2.785725 8.014986 0.000000 20 C 2.757828 1.391144 8.125645 2.427383 0.000000 21 C 3.402178 4.127078 6.925047 4.114158 4.741236 22 C 6.649483 7.239784 1.376703 8.010838 8.519402 23 C 2.366285 2.385796 8.641060 1.387353 1.386598 24 C 7.941665 7.779528 1.463878 9.287671 9.147626 25 C 4.567277 4.128198 7.414641 5.156694 4.759676 26 C 9.123958 9.107421 2.503355 10.490196 10.477672 27 C 8.196581 7.623551 2.482292 9.483075 8.981791 28 C 10.336069 10.121237 3.772442 11.691518 11.500132 29 C 9.523927 8.803138 3.759314 10.793062 10.149168 30 C 10.524844 9.993382 4.270597 11.838411 11.359650 31 C 11.873966 11.218393 5.693939 13.172098 12.572916 32 H 2.772144 3.861169 4.307452 4.003850 4.835294 33 H 4.134294 4.466960 3.699690 5.457696 5.719004 34 H 2.952221 4.199314 4.727011 4.237123 5.201555 35 H 4.537916 3.777419 4.084501 5.554208 4.932912 36 H 3.347706 2.967053 5.334133 4.131287 3.813445 37 H 4.555256 4.597712 4.284874 5.519657 5.551034 38 H 3.973699 2.853282 4.934938 5.020690 4.165386 39 H 3.352964 1.084760 6.559278 3.870448 2.148366 40 H 2.153575 3.868422 8.680666 1.082753 3.412947 41 H 3.841407 2.165386 8.883591 3.402247 1.083672 42 H 3.308108 4.620539 7.162073 3.951148 5.121071 43 H 7.562647 8.271636 2.221467 8.915856 9.539948 44 H 5.448613 4.657843 8.147896 5.913473 5.173052 45 H 9.206935 9.459355 2.733614 10.582670 10.810433 46 H 7.470134 6.706968 2.674757 8.704420 8.043690 47 H 11.248081 11.131766 4.647516 12.615417 12.512338 48 H 9.895692 8.926843 4.628933 11.105557 10.232330 21 22 23 24 25 21 C 0.000000 22 C 6.830811 0.000000 23 C 4.712826 8.830782 0.000000 24 C 8.028585 2.531804 9.800419 0.000000 25 C 2.088026 7.664166 5.218725 8.242007 0.000000 26 C 8.987562 3.009861 11.079727 1.404598 9.261152 27 C 8.382604 3.777857 9.803302 1.404067 8.287912 28 C 10.113124 4.392558 12.197018 2.426399 10.192309 29 C 9.577638 4.954253 11.044891 2.426747 9.312877 30 C 10.390034 5.209883 12.190091 2.806823 10.223484 31 C 11.663825 6.608801 13.463977 4.230175 11.362838 32 H 4.769411 4.220690 4.865255 5.680620 5.927813 33 H 3.261387 3.777097 6.106423 4.772555 3.893306 34 H 2.650042 4.435324 5.188732 6.037726 4.135321 35 H 6.311302 4.899385 5.688736 4.866805 6.504461 36 H 5.949548 5.809695 4.298547 6.363707 6.447208 37 H 6.865287 4.714208 5.933411 5.295505 7.529832 38 H 3.739933 5.586809 5.063411 5.680979 3.226328 39 H 4.611069 7.203526 3.373340 7.386074 4.187529 40 H 4.581871 8.530305 2.162904 10.014672 5.867549 41 H 5.565229 9.384221 2.144960 9.807360 5.254035 42 H 1.081383 6.873666 4.810208 8.374310 3.149098 43 H 7.545311 1.080707 9.798956 2.938018 8.440660 44 H 3.132591 8.506058 5.763972 8.849602 1.081014 45 H 8.994402 2.702581 11.292854 2.164344 9.474669 46 H 7.864778 4.051359 8.926022 2.148192 7.686675 47 H 10.907949 5.048917 13.172279 3.409713 11.036760 48 H 10.014724 5.899606 11.226377 3.410428 9.560362 26 27 28 29 30 26 C 0.000000 27 C 2.414922 0.000000 28 C 1.383383 2.789130 0.000000 29 C 2.789062 1.384582 2.428090 0.000000 30 C 2.413503 2.413518 1.404914 1.403673 0.000000 31 C 3.714560 3.715079 2.451264 2.450631 1.423353 32 H 6.801574 6.138969 8.069403 7.517316 8.391092 33 H 5.747317 5.237172 6.895189 6.474838 7.219716 34 H 6.980736 6.633866 8.245596 7.953590 8.685528 35 H 6.244846 4.596406 7.173156 5.787541 6.985187 36 H 7.692366 6.284768 8.739673 7.524257 8.673985 37 H 6.527729 5.374587 7.590567 6.620292 7.638482 38 H 6.927986 5.496025 7.831783 6.592591 7.692368 39 H 8.742090 7.057049 9.650015 8.146830 9.392446 40 H 11.161125 10.312301 12.409131 11.648438 12.641550 41 H 11.164478 9.507728 12.112960 10.597569 11.862532 42 H 9.276594 8.868000 10.477285 10.116443 10.869429 43 H 2.893352 4.318026 4.226319 5.310339 5.280352 44 H 9.867911 8.764579 10.700654 9.687765 10.624678 45 H 1.085499 3.404464 2.130786 3.874511 3.391317 46 H 3.394361 1.084489 3.873551 2.145974 3.399661 47 H 2.146018 3.873877 1.084758 3.410540 2.159783 48 H 3.873974 2.147682 3.410579 1.084926 2.158304 31 32 33 34 35 31 C 0.000000 32 H 9.786443 0.000000 33 H 8.546101 3.311393 0.000000 34 H 10.061594 2.564567 1.776585 0.000000 35 H 8.218777 3.060420 4.287667 4.715515 0.000000 36 H 9.943783 2.496119 4.740910 4.513020 1.773172 37 H 8.929325 2.486957 4.912022 4.842226 1.770630 38 H 8.879528 4.030813 2.561973 3.493696 3.465355 39 H 10.550914 4.311970 4.500811 4.652671 3.455724 40 H 14.000647 4.536970 6.138537 4.707767 6.437372 41 H 13.013010 5.810919 6.567350 6.204280 5.485096 42 H 12.187177 4.674190 3.655985 2.544574 6.692950 43 H 6.607743 5.156987 4.584954 5.190197 5.964521 44 H 11.681457 6.870159 4.781392 5.187326 7.118440 45 H 4.579974 6.829734 5.822019 6.887410 6.744417 46 H 4.593712 5.575038 4.867195 6.222740 3.671464 47 H 2.674480 8.946549 7.720765 9.032054 8.214301 48 H 2.673212 8.048995 7.046304 8.555534 5.969209 36 37 38 39 40 36 H 0.000000 37 H 1.770999 0.000000 38 H 3.969085 4.805303 0.000000 39 H 3.119405 4.649211 2.380428 0.000000 40 H 4.944732 6.183248 5.997474 4.953119 0.000000 41 H 4.480634 6.246565 4.717190 2.499204 4.300363 42 H 6.157281 6.977072 4.550375 5.269083 4.181324 43 H 6.856002 5.696092 6.559567 8.254976 9.369700 44 H 7.140080 8.291956 3.748233 4.555857 6.653069 45 H 8.034755 6.818906 7.355796 9.205034 11.167768 46 H 5.409737 4.671948 4.715050 6.089803 9.581728 47 H 9.745105 8.545836 8.813009 10.686380 13.296538 48 H 7.740611 6.970140 6.780673 8.170959 12.014754 41 42 43 44 45 41 H 0.000000 42 H 6.034347 0.000000 43 H 10.423568 7.522696 0.000000 44 H 5.465058 4.165554 9.284426 0.000000 45 H 11.571652 9.171319 2.215340 10.154820 0.000000 46 H 8.520463 8.398812 4.799555 8.140143 4.297844 47 H 13.147924 11.231778 4.669472 11.549547 2.454400 48 H 10.575696 10.629445 6.335626 9.837685 4.959401 46 47 48 46 H 0.000000 47 H 4.958307 0.000000 48 H 2.478930 4.305868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935729 0.0605600 0.0594170 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8926991431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-60243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1381 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1460 486. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28990703 A.U. after 1 cycles NFock= 1 Conv=0.34D-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 0.13652033D+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= 37.2190, EpsInf= 2.0463) 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= 37.2190, EpsInf= 2.0463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 7.76D+02 1.57D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.86D+02 3.03D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D+00 1.84D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.75D-02 1.01D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.40D-05 4.04D-04. 118 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.42D-08 1.64D-05. 28 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.84D-11 4.67D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.16D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.04D-14 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 384.36 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 -- -88.58370 -24.54669 -24.53745 -18.99372 -14.29186 Alpha occ. eigenvalues -- -14.23005 -14.20039 -14.19663 -14.19516 -10.16457 Alpha occ. eigenvalues -- -10.16141 -10.15267 -10.13819 -10.13736 -10.12247 Alpha occ. eigenvalues -- -10.12051 -10.11407 -10.11303 -10.11251 -10.10319 Alpha occ. eigenvalues -- -10.09942 -10.09650 -10.09219 -10.09147 -10.08617 Alpha occ. eigenvalues -- -10.08486 -10.08421 -10.08260 -10.08077 -10.07740 Alpha occ. eigenvalues -- -10.05926 -7.93776 -5.84914 -5.84508 -5.84123 Alpha occ. eigenvalues -- -1.21775 -1.21166 -1.05701 -1.01340 -0.94120 Alpha occ. eigenvalues -- -0.88505 -0.87241 -0.84557 -0.84319 -0.82158 Alpha occ. eigenvalues -- -0.79439 -0.77613 -0.76734 -0.74085 -0.73371 Alpha occ. eigenvalues -- -0.73268 -0.71196 -0.69659 -0.64142 -0.62763 Alpha occ. eigenvalues -- -0.60651 -0.60358 -0.60047 -0.59330 -0.57578 Alpha occ. eigenvalues -- -0.56595 -0.55491 -0.53050 -0.52611 -0.51131 Alpha occ. eigenvalues -- -0.51002 -0.50454 -0.48496 -0.48244 -0.46571 Alpha occ. eigenvalues -- -0.46255 -0.44797 -0.44313 -0.43890 -0.43210 Alpha occ. eigenvalues -- -0.42598 -0.42260 -0.41787 -0.41123 -0.40848 Alpha occ. eigenvalues -- -0.40384 -0.40128 -0.39970 -0.39577 -0.39087 Alpha occ. eigenvalues -- -0.38129 -0.37456 -0.37266 -0.36137 -0.35619 Alpha occ. eigenvalues -- -0.34631 -0.34259 -0.33944 -0.33388 -0.33313 Alpha occ. eigenvalues -- -0.33056 -0.32819 -0.32767 -0.32608 -0.31791 Alpha occ. eigenvalues -- -0.30731 -0.29980 -0.28172 -0.27877 -0.26332 Alpha occ. eigenvalues -- -0.26156 -0.26047 -0.25423 -0.25206 -0.24659 Alpha occ. eigenvalues -- -0.24287 -0.22907 -0.21179 Alpha virt. eigenvalues -- -0.08877 -0.05738 -0.04241 -0.04112 -0.03461 Alpha virt. eigenvalues -- -0.03066 -0.00979 0.00153 0.00585 0.01026 Alpha virt. eigenvalues -- 0.05891 0.06807 0.07639 0.08078 0.09017 Alpha virt. eigenvalues -- 0.10322 0.10803 0.10864 0.11546 0.11842 Alpha virt. eigenvalues -- 0.12688 0.12812 0.13555 0.13773 0.14580 Alpha virt. eigenvalues -- 0.14803 0.15092 0.15325 0.15654 0.16563 Alpha virt. eigenvalues -- 0.17054 0.17506 0.18091 0.18681 0.19327 Alpha virt. eigenvalues -- 0.19764 0.20088 0.20324 0.21023 0.22052 Alpha virt. eigenvalues -- 0.22852 0.23221 0.23972 0.24758 0.25306 Alpha virt. eigenvalues -- 0.27299 0.28565 0.28804 0.29469 0.30617 Alpha virt. eigenvalues -- 0.31615 0.31862 0.32354 0.33814 0.34888 Alpha virt. eigenvalues -- 0.36339 0.37273 0.37709 0.38431 0.39067 Alpha virt. eigenvalues -- 0.40536 0.41773 0.42961 0.43996 0.46721 Alpha virt. eigenvalues -- 0.47440 0.48616 0.49201 0.49782 0.50317 Alpha virt. eigenvalues -- 0.50469 0.50888 0.51113 0.51996 0.52690 Alpha virt. eigenvalues -- 0.52866 0.53499 0.54136 0.54412 0.55095 Alpha virt. eigenvalues -- 0.55298 0.55939 0.56713 0.57216 0.57245 Alpha virt. eigenvalues -- 0.57276 0.57691 0.57976 0.58486 0.58934 Alpha virt. eigenvalues -- 0.59517 0.59842 0.60621 0.60689 0.61714 Alpha virt. eigenvalues -- 0.62192 0.63006 0.63257 0.63904 0.64210 Alpha virt. eigenvalues -- 0.64308 0.64380 0.64840 0.65576 0.66312 Alpha virt. eigenvalues -- 0.67435 0.68603 0.69736 0.70533 0.71450 Alpha virt. eigenvalues -- 0.71578 0.72011 0.72749 0.73283 0.73702 Alpha virt. eigenvalues -- 0.75070 0.75684 0.76375 0.76789 0.76932 Alpha virt. eigenvalues -- 0.77027 0.77475 0.78760 0.78909 0.79467 Alpha virt. eigenvalues -- 0.80294 0.80519 0.80763 0.81118 0.81429 Alpha virt. eigenvalues -- 0.82070 0.82272 0.83055 0.83862 0.84537 Alpha virt. eigenvalues -- 0.84694 0.85120 0.85808 0.86115 0.86411 Alpha virt. eigenvalues -- 0.86620 0.87533 0.88008 0.88562 0.89064 Alpha virt. eigenvalues -- 0.90260 0.91757 0.91927 0.92962 0.93558 Alpha virt. eigenvalues -- 0.93845 0.95493 0.95645 0.95865 0.97628 Alpha virt. eigenvalues -- 0.98039 0.99365 0.99985 1.00672 1.01575 Alpha virt. eigenvalues -- 1.02619 1.03223 1.04696 1.06178 1.08073 Alpha virt. eigenvalues -- 1.08632 1.10394 1.10757 1.11957 1.12774 Alpha virt. eigenvalues -- 1.14007 1.14851 1.15635 1.16392 1.16906 Alpha virt. eigenvalues -- 1.17642 1.18316 1.19268 1.20000 1.20693 Alpha virt. eigenvalues -- 1.21108 1.22335 1.22997 1.23746 1.25339 Alpha virt. eigenvalues -- 1.26505 1.26938 1.28174 1.28869 1.30273 Alpha virt. eigenvalues -- 1.30574 1.31111 1.31449 1.32664 1.33156 Alpha virt. eigenvalues -- 1.33332 1.33944 1.34554 1.35259 1.35716 Alpha virt. eigenvalues -- 1.36217 1.36678 1.37255 1.38678 1.39780 Alpha virt. eigenvalues -- 1.40766 1.41317 1.41681 1.43185 1.44234 Alpha virt. eigenvalues -- 1.44910 1.46089 1.47548 1.48122 1.48601 Alpha virt. eigenvalues -- 1.49786 1.51116 1.51886 1.53000 1.54005 Alpha virt. eigenvalues -- 1.57384 1.58040 1.59394 1.60261 1.61804 Alpha virt. eigenvalues -- 1.62994 1.63822 1.65123 1.67787 1.69216 Alpha virt. eigenvalues -- 1.70671 1.72112 1.72716 1.73405 1.74385 Alpha virt. eigenvalues -- 1.74668 1.75081 1.75552 1.76866 1.78315 Alpha virt. eigenvalues -- 1.78633 1.78759 1.79093 1.79757 1.80896 Alpha virt. eigenvalues -- 1.80996 1.81420 1.83053 1.84027 1.84477 Alpha virt. eigenvalues -- 1.85484 1.86022 1.86317 1.87498 1.88440 Alpha virt. eigenvalues -- 1.89638 1.90093 1.90664 1.91289 1.91838 Alpha virt. eigenvalues -- 1.91905 1.92149 1.92755 1.93221 1.94756 Alpha virt. eigenvalues -- 1.95157 1.96251 1.96949 1.97104 1.97861 Alpha virt. eigenvalues -- 1.98972 1.99634 2.01571 2.02388 2.03235 Alpha virt. eigenvalues -- 2.04237 2.04390 2.04971 2.05238 2.06640 Alpha virt. eigenvalues -- 2.07882 2.08189 2.08846 2.09602 2.10462 Alpha virt. eigenvalues -- 2.11198 2.11450 2.13334 2.13903 2.14582 Alpha virt. eigenvalues -- 2.17791 2.18871 2.20452 2.21192 2.22447 Alpha virt. eigenvalues -- 2.23815 2.24258 2.24560 2.25968 2.26347 Alpha virt. eigenvalues -- 2.26709 2.27212 2.27980 2.28981 2.30289 Alpha virt. eigenvalues -- 2.30603 2.30980 2.31736 2.32850 2.33290 Alpha virt. eigenvalues -- 2.35128 2.35735 2.36663 2.37809 2.38648 Alpha virt. eigenvalues -- 2.39721 2.40337 2.41365 2.41726 2.42287 Alpha virt. eigenvalues -- 2.43081 2.45319 2.46625 2.47199 2.48403 Alpha virt. eigenvalues -- 2.48925 2.49383 2.49552 2.50471 2.51178 Alpha virt. eigenvalues -- 2.52132 2.53935 2.55035 2.55873 2.57512 Alpha virt. eigenvalues -- 2.57947 2.58213 2.59577 2.60162 2.60253 Alpha virt. eigenvalues -- 2.61094 2.61779 2.62067 2.62492 2.63018 Alpha virt. eigenvalues -- 2.63739 2.66018 2.66472 2.67657 2.67967 Alpha virt. eigenvalues -- 2.70103 2.70773 2.71148 2.71966 2.73071 Alpha virt. eigenvalues -- 2.74549 2.75943 2.77931 2.78435 2.79178 Alpha virt. eigenvalues -- 2.81022 2.82068 2.82225 2.83073 2.85055 Alpha virt. eigenvalues -- 2.85944 2.86240 2.87202 2.89769 2.92878 Alpha virt. eigenvalues -- 2.93429 2.95523 2.96168 2.97154 2.98033 Alpha virt. eigenvalues -- 3.00963 3.01839 3.05604 3.08480 3.09827 Alpha virt. eigenvalues -- 3.10835 3.11535 3.13271 3.15259 3.16879 Alpha virt. eigenvalues -- 3.18011 3.22951 3.23365 3.25055 3.25399 Alpha virt. eigenvalues -- 3.30855 3.31259 3.32319 3.35947 3.37061 Alpha virt. eigenvalues -- 3.41193 3.42286 3.44383 3.46870 3.47649 Alpha virt. eigenvalues -- 3.50820 3.51192 3.51802 3.52919 3.54906 Alpha virt. eigenvalues -- 3.57700 3.59224 3.62541 3.80720 3.86339 Alpha virt. eigenvalues -- 3.89864 4.03629 4.11661 4.14321 4.16192 Alpha virt. eigenvalues -- 4.17142 4.17731 4.21871 4.22948 4.23248 Alpha virt. eigenvalues -- 4.25083 4.26997 4.31289 4.36357 4.40972 Alpha virt. eigenvalues -- 4.44012 4.44925 4.49680 4.51331 4.52267 Alpha virt. eigenvalues -- 4.52700 4.56977 4.60487 4.68686 4.72938 Alpha virt. eigenvalues -- 4.72975 4.84718 4.95788 5.00339 5.34885 Alpha virt. eigenvalues -- 5.75593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.387537 -0.000070 -0.000000 0.000080 0.000089 -0.080808 2 F -0.000070 9.159488 -0.000001 0.000015 -0.001158 -0.000000 3 F -0.000000 -0.000001 9.139103 0.000000 -0.000000 -0.000000 4 O 0.000080 0.000015 0.000000 8.276630 -0.003645 0.002185 5 N 0.000089 -0.001158 -0.000000 -0.003645 6.763543 0.000004 6 N -0.080808 -0.000000 -0.000000 0.002185 0.000004 6.929539 7 N -0.000002 -0.000005 0.000000 -0.011846 0.253921 0.000001 8 N 0.000000 0.000015 -0.000000 -0.000012 -0.082461 0.000000 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.003177 -0.000343 0.000000 0.208835 -0.040561 -0.002749 11 C -0.064371 -0.004881 -0.000000 -0.065483 0.003435 -0.061350 12 C 0.002912 -0.000239 -0.000000 -0.045169 0.230389 -0.001709 13 C -0.000265 -0.053467 0.000066 -0.052673 -0.011959 -0.000025 14 C 0.004088 0.000078 -0.000000 -0.001744 -0.000082 -0.004605 15 C 0.272158 -0.000002 0.000000 -0.000179 0.000402 0.435368 16 C -0.000031 0.242197 0.002945 0.002584 0.000567 -0.000000 17 C 0.000003 0.002996 0.003031 -0.005368 0.000606 0.000002 18 C -0.088408 0.000000 -0.000000 0.000249 -0.000003 0.421807 19 C -0.000000 -0.034619 -0.032234 -0.000065 -0.000019 0.000000 20 C -0.000000 -0.000021 -0.036718 0.000858 0.000004 0.000000 21 C 0.000001 0.000431 0.000000 -0.000161 0.374680 -0.000000 22 C 0.310379 0.000000 0.000000 -0.000010 -0.000001 -0.114786 23 C -0.000000 0.002379 0.256201 -0.000011 0.000027 0.000000 24 C 0.002636 0.000000 -0.000000 0.000006 -0.000000 -0.062026 25 C 0.000000 -0.000001 0.000000 0.000220 -0.112889 -0.000000 26 C 0.000259 0.000000 0.000000 -0.000000 0.000000 0.004402 27 C 0.000116 -0.000000 0.000000 -0.000018 0.000000 -0.007881 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000657 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000003 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003955 0.010764 0.000000 0.003094 -0.000018 0.003215 33 H -0.003809 0.000183 0.000000 -0.000436 -0.035237 0.000786 34 H -0.000288 0.008124 0.000000 0.003489 -0.032333 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0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000071 -0.000000 -0.000000 5 N 0.000000 0.004567 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003611 0.000000 -0.000010 0.014718 0.000001 -0.000004 7 N 0.000000 -0.045461 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038405 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000717 0.000715 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000043 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000019 -0.000000 -0.000000 15 C 0.002802 -0.000000 -0.000001 -0.000328 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 -0.000000 0.000000 18 C -0.006947 0.000000 -0.008319 -0.008673 -0.000145 -0.000128 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006108 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.365030 -0.000000 0.003753 0.000556 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004244 0.000000 -0.034066 -0.037374 0.001445 0.001575 25 C 0.000000 0.404322 0.000000 -0.000000 0.000000 0.000000 26 C 0.001639 -0.000000 0.372003 0.003718 -0.024538 0.000435 27 C -0.000189 -0.000000 0.003895 0.375690 0.000513 -0.024777 28 C 0.000082 -0.000000 -0.028139 0.000478 0.375989 0.003297 29 C 0.000001 -0.000000 0.000546 -0.031729 0.003190 0.376575 30 C -0.000001 0.000000 0.002450 0.002584 -0.036476 -0.037141 31 C 0.000000 0.000000 -0.000171 -0.000153 -0.003434 -0.003621 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000168 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.459133 -0.000000 0.000430 -0.000006 0.000001 0.000000 44 H -0.000000 0.485563 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000430 -0.000000 0.533619 -0.000145 -0.003804 0.000017 46 H -0.000006 -0.000000 -0.000145 0.514923 0.000016 -0.003671 47 H 0.000001 -0.000000 -0.003804 0.000016 0.502502 -0.000137 48 H 0.000000 0.000000 0.000017 -0.003671 -0.000137 0.503966 Mulliken charges: 1 1 S 0.294311 2 F -0.332677 3 F -0.330007 4 O -0.618089 5 N -0.264385 6 N -0.486293 7 N -0.338771 8 N -0.521224 9 N -0.534612 10 C 0.293551 11 C -0.123376 12 C -0.109062 13 C -0.022261 14 C -0.378917 15 C 0.061958 16 C 0.383357 17 C -0.156251 18 C 0.289099 19 C -0.284040 20 C -0.219387 21 C 0.251405 22 C -0.408113 23 C 0.423413 24 C 0.067389 25 C 0.205927 26 C -0.164568 27 C -0.155642 28 C -0.139141 29 C -0.133281 30 C 0.055701 31 C 0.271622 32 H 0.144558 33 H 0.182254 34 H 0.170826 35 H 0.153787 36 H 0.133278 37 H 0.143779 38 H 0.358934 39 H 0.163438 40 H 0.198200 41 H 0.179558 42 H 0.207458 43 H 0.208682 44 H 0.183505 45 H 0.157961 46 H 0.169090 47 H 0.184158 48 H 0.182898 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294311 2 F -0.332677 3 F -0.330007 4 O -0.259155 5 N -0.264385 6 N -0.486293 7 N -0.338771 8 N -0.521224 9 N -0.534612 10 C 0.293551 11 C 0.021182 12 C 0.244018 13 C -0.022261 14 C 0.051928 15 C 0.061958 16 C 0.383357 17 C 0.007187 18 C 0.289099 19 C -0.085839 20 C -0.039830 21 C 0.458862 22 C -0.199431 23 C 0.423413 24 C 0.067389 25 C 0.389432 26 C -0.006607 27 C 0.013447 28 C 0.045017 29 C 0.049617 30 C 0.055701 31 C 0.271622 APT charges: 1 1 S -0.226600 2 F -0.680003 3 F -0.733311 4 O -0.895729 5 N -0.310357 6 N -0.665270 7 N -0.422205 8 N -0.624692 9 N -0.670622 10 C 0.718156 11 C 0.081031 12 C 0.318416 13 C -0.261424 14 C 0.016813 15 C 0.500478 16 C 0.763580 17 C 0.062667 18 C 0.095678 19 C -0.275899 20 C -0.207731 21 C 0.404127 22 C -0.022866 23 C 0.891188 24 C 0.454152 25 C 0.337765 26 C -0.230011 27 C -0.253550 28 C 0.130257 29 C 0.157297 30 C -0.246885 31 C 0.606786 32 H -0.018804 33 H -0.027627 34 H 0.040898 35 H 0.028684 36 H -0.016976 37 H -0.023478 38 H 0.475803 39 H 0.099931 40 H 0.090052 41 H 0.055931 42 H 0.101639 43 H 0.112276 44 H 0.059021 45 H 0.041535 46 H 0.086833 47 H 0.043101 48 H 0.039946 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.226600 2 F -0.680003 3 F -0.733311 4 O -0.419926 5 N -0.310357 6 N -0.665270 7 N -0.422205 8 N -0.624692 9 N -0.670622 10 C 0.718156 11 C 0.062228 12 C 0.331687 13 C -0.261424 14 C 0.005043 15 C 0.500478 16 C 0.763580 17 C 0.162598 18 C 0.095678 19 C -0.185847 20 C -0.151800 21 C 0.505766 22 C 0.089410 23 C 0.891188 24 C 0.454152 25 C 0.396786 26 C -0.188476 27 C -0.166717 28 C 0.173358 29 C 0.197243 30 C -0.246885 31 C 0.606786 Electronic spatial extent (au): = 17571.8715 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5087 Y= -2.9498 Z= 5.3332 Tot= 8.2152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.0216 YY= -188.2824 ZZ= -166.1916 XY= 0.0303 XZ= 27.9239 YZ= -4.8768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5231 YY= 16.2162 ZZ= 38.3069 XY= 0.0303 XZ= 27.9239 YZ= -4.8768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -681.1964 YYY= 23.5268 ZZZ= -35.9496 XYY= 10.5162 XXY= -109.2134 XXZ= 237.0427 XZZ= -28.3802 YZZ= 14.7903 YYZ= -38.0193 XYZ= 32.1632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27068.3532 YYYY= -2551.6885 ZZZZ= -1999.1679 XXXY= -52.3528 XXXZ= 1965.8684 YYYX= 541.0525 YYYZ= -38.4263 ZZZX= 119.3273 ZZZY= 54.3105 XXYY= -3837.1023 XXZZ= -3532.3387 YYZZ= -785.3108 XXYZ= 20.0650 YYXZ= 75.1267 ZZXY= 52.5158 N-N= 3.101892699143D+03 E-N=-1.040608656955D+04 KE= 1.783671509064D+03 Exact polarizability: 538.171 43.823 223.006 -50.292 -49.302 391.894 Approx polarizability: 716.699 67.466 289.016 -90.035 -83.470 595.415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0015 0.0018 0.0022 0.9414 4.4933 6.2434 Low frequencies --- 11.5568 22.0444 23.6116 Diagonal vibrational polarizability: 69.7412761 204.5943564 81.4327513 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 -- 11.3516 21.9315 23.5452 Red. masses -- 9.1546 5.7904 4.6823 Frc consts -- 0.0007 0.0016 0.0015 IR Inten -- 0.5790 0.4536 0.1516 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.17 0.03 -0.03 0.01 -0.08 0.01 -0.03 0.03 2 9 -0.04 -0.06 -0.04 0.08 -0.05 0.00 -0.04 -0.02 -0.02 3 9 0.07 -0.10 -0.16 -0.07 0.00 0.16 0.02 0.08 -0.09 4 8 0.01 0.13 0.09 -0.06 0.03 -0.09 0.04 -0.03 0.05 5 7 -0.12 -0.00 0.11 -0.00 -0.00 -0.02 0.03 -0.02 0.03 6 7 0.03 0.04 0.01 0.02 0.02 -0.07 -0.01 -0.05 0.02 7 7 -0.12 0.04 0.14 -0.05 0.01 -0.03 0.07 -0.02 0.04 8 7 -0.17 -0.06 0.11 -0.02 -0.03 0.04 0.05 0.01 0.00 9 7 0.07 -0.25 -0.09 0.11 -0.08 0.14 -0.08 0.08 -0.07 10 6 -0.01 0.06 0.05 -0.01 0.01 -0.07 0.01 -0.03 0.03 11 6 0.02 0.07 0.02 0.01 0.01 -0.11 -0.01 -0.04 0.04 12 6 -0.08 0.02 0.09 0.02 0.00 -0.06 -0.00 -0.04 0.04 13 6 0.01 0.02 -0.00 -0.02 0.00 -0.01 0.01 -0.01 0.00 14 6 0.05 0.10 0.01 0.03 0.06 -0.14 -0.03 -0.05 0.05 15 6 0.02 0.09 0.02 0.01 0.01 -0.09 -0.01 -0.05 0.04 16 6 -0.01 -0.04 -0.05 0.02 -0.02 0.02 -0.01 0.00 -0.02 17 6 0.05 0.05 -0.01 -0.08 0.03 0.01 0.05 0.01 -0.00 18 6 0.03 0.07 -0.00 -0.00 0.03 -0.04 -0.01 -0.02 0.02 19 6 0.01 -0.08 -0.10 0.01 -0.03 0.08 -0.01 0.03 -0.05 20 6 0.07 0.01 -0.07 -0.10 0.03 0.07 0.05 0.04 -0.03 21 6 -0.15 -0.06 0.09 0.01 -0.02 0.01 0.02 -0.01 0.01 22 6 0.03 0.14 0.01 -0.03 0.02 -0.05 0.00 -0.01 0.02 23 6 0.05 -0.06 -0.11 -0.05 0.00 0.10 0.02 0.05 -0.06 24 6 0.04 0.01 -0.02 0.02 0.02 -0.01 -0.02 -0.00 -0.00 25 6 -0.16 0.00 0.14 -0.06 -0.01 0.01 0.08 0.00 0.03 26 6 0.04 0.03 -0.03 -0.04 0.17 0.04 -0.05 0.22 0.00 27 6 0.04 -0.08 -0.03 0.09 -0.14 -0.02 -0.00 -0.21 -0.02 28 6 0.05 -0.03 -0.05 -0.02 0.15 0.08 -0.07 0.24 -0.01 29 6 0.05 -0.15 -0.05 0.11 -0.17 0.02 -0.02 -0.19 -0.04 30 6 0.05 -0.12 -0.06 0.06 -0.02 0.07 -0.05 0.03 -0.04 31 6 0.06 -0.19 -0.08 0.08 -0.06 0.11 -0.06 0.06 -0.05 32 1 0.04 0.04 0.02 0.02 -0.02 -0.13 -0.02 -0.03 0.05 33 1 -0.10 0.06 0.13 0.02 0.02 -0.10 0.00 -0.06 0.07 34 1 -0.09 -0.02 0.06 0.06 -0.01 -0.05 -0.03 -0.04 0.03 35 1 0.02 0.14 0.01 0.05 0.08 -0.11 -0.03 -0.06 0.04 36 1 0.05 0.06 0.02 0.04 0.08 -0.16 -0.03 -0.05 0.06 37 1 0.09 0.11 -0.02 0.02 0.05 -0.17 -0.03 -0.05 0.05 38 1 -0.03 0.12 0.12 -0.06 0.03 -0.07 0.06 -0.03 0.05 39 1 0.06 0.09 0.02 -0.12 0.05 -0.01 0.07 0.01 0.01 40 1 -0.00 -0.13 -0.14 0.05 -0.04 0.11 -0.03 0.03 -0.07 41 1 0.10 0.02 -0.07 -0.15 0.05 0.09 0.07 0.06 -0.04 42 1 -0.15 -0.11 0.06 0.05 -0.04 0.02 -0.01 -0.01 -0.01 43 1 0.03 0.17 0.01 -0.05 0.01 -0.03 0.01 -0.01 0.01 44 1 -0.17 0.02 0.16 -0.09 -0.00 0.02 0.12 0.01 0.03 45 1 0.04 0.10 -0.02 -0.10 0.32 0.06 -0.07 0.39 0.02 46 1 0.04 -0.10 -0.02 0.13 -0.25 -0.06 0.02 -0.37 -0.03 47 1 0.05 -0.01 -0.05 -0.06 0.27 0.12 -0.09 0.42 -0.01 48 1 0.05 -0.22 -0.06 0.17 -0.30 0.01 -0.00 -0.35 -0.06 4 5 6 A A A Frequencies -- 31.9960 36.1353 50.6416 Red. masses -- 8.4098 7.1349 8.2474 Frc consts -- 0.0051 0.0055 0.0125 IR Inten -- 0.5996 1.0124 0.7702 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.06 0.04 0.03 -0.02 0.00 -0.07 0.23 0.02 2 9 0.05 -0.26 -0.04 -0.02 0.24 0.03 -0.00 -0.10 -0.05 3 9 -0.05 0.28 0.07 0.01 0.19 0.00 -0.04 0.14 -0.01 4 8 0.02 -0.03 0.04 0.04 -0.04 -0.03 0.01 -0.12 -0.05 5 7 -0.04 -0.05 -0.02 -0.02 -0.05 0.01 0.03 -0.10 -0.01 6 7 0.03 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.11 -0.02 7 7 0.05 -0.02 0.01 -0.19 -0.10 -0.06 -0.05 -0.14 -0.05 8 7 -0.14 -0.16 -0.24 -0.16 -0.20 0.07 0.18 0.08 0.23 9 7 0.01 -0.00 -0.03 0.01 0.04 0.00 -0.01 -0.00 0.01 10 6 0.01 -0.05 0.03 0.04 -0.01 -0.02 0.00 -0.11 -0.05 11 6 0.03 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.10 -0.03 12 6 -0.05 -0.04 0.03 0.06 0.01 -0.03 0.02 -0.11 -0.05 13 6 0.01 -0.04 0.02 0.04 0.01 -0.02 0.00 -0.09 -0.05 14 6 0.04 -0.03 0.03 0.01 -0.05 0.03 0.04 -0.11 -0.03 15 6 0.03 -0.00 0.03 0.02 -0.02 0.00 -0.01 -0.05 -0.02 16 6 0.02 -0.11 -0.01 0.00 0.14 0.01 -0.01 -0.06 -0.04 17 6 -0.02 0.13 0.06 0.07 -0.09 -0.05 0.00 -0.06 -0.04 18 6 0.03 0.02 0.02 0.03 -0.03 -0.00 -0.03 0.05 -0.00 19 6 0.00 -0.01 0.01 -0.01 0.21 0.02 -0.02 0.01 -0.03 20 6 -0.04 0.24 0.07 0.06 -0.04 -0.04 -0.01 0.01 -0.03 21 6 -0.15 -0.13 -0.18 -0.01 -0.12 0.08 0.17 0.04 0.17 22 6 0.03 0.06 0.03 0.03 -0.03 0.00 -0.07 0.26 0.02 23 6 -0.03 0.17 0.05 0.02 0.12 -0.01 -0.03 0.05 -0.02 24 6 0.02 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.03 0.00 25 6 -0.01 -0.09 -0.12 -0.26 -0.19 -0.02 0.04 -0.03 0.09 26 6 0.04 -0.03 -0.00 0.02 -0.00 0.00 -0.01 -0.03 -0.00 27 6 0.01 0.05 0.01 0.03 -0.03 -0.00 -0.02 0.06 0.00 28 6 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.03 0.00 29 6 0.00 0.04 0.00 0.02 -0.02 -0.00 -0.02 0.06 0.01 30 6 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 31 6 0.01 -0.00 -0.02 0.02 0.02 0.00 -0.01 0.00 0.01 32 1 0.04 -0.05 0.03 0.01 0.02 0.02 0.01 -0.11 -0.04 33 1 -0.06 -0.03 0.09 0.06 0.06 -0.12 0.02 -0.12 -0.06 34 1 -0.10 -0.04 0.01 0.16 0.01 -0.00 0.03 -0.11 -0.04 35 1 0.04 -0.02 0.03 0.01 -0.07 0.02 0.05 -0.11 -0.02 36 1 0.05 -0.04 0.03 0.01 -0.04 0.03 0.05 -0.11 -0.05 37 1 0.05 -0.02 0.03 -0.00 -0.04 0.05 0.04 -0.10 -0.02 38 1 0.05 -0.02 0.07 -0.02 -0.06 -0.08 -0.01 -0.12 -0.07 39 1 -0.03 0.19 0.07 0.09 -0.20 -0.07 0.01 -0.09 -0.05 40 1 0.01 -0.07 -0.01 -0.04 0.33 0.04 -0.03 0.04 -0.03 41 1 -0.07 0.38 0.11 0.08 -0.11 -0.06 -0.01 0.03 -0.03 42 1 -0.24 -0.16 -0.24 0.11 -0.10 0.14 0.26 0.09 0.24 43 1 0.02 0.10 0.03 0.03 -0.03 -0.00 -0.11 0.44 0.04 44 1 0.04 -0.09 -0.13 -0.40 -0.24 -0.06 0.01 -0.03 0.10 45 1 0.05 -0.06 -0.01 0.02 0.00 0.00 -0.00 -0.08 -0.01 46 1 -0.01 0.08 0.02 0.03 -0.04 -0.00 -0.03 0.10 0.01 47 1 0.05 -0.06 -0.02 0.02 0.03 0.00 -0.00 -0.08 -0.00 48 1 -0.01 0.07 0.00 0.02 -0.02 -0.00 -0.02 0.09 0.01 7 8 9 A A A Frequencies -- 55.8105 65.6657 71.6611 Red. masses -- 10.3347 6.2482 7.0399 Frc consts -- 0.0190 0.0159 0.0213 IR Inten -- 1.1288 0.9502 0.9286 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.20 0.00 -0.04 0.08 -0.04 0.12 -0.01 -0.03 2 9 0.02 0.02 0.01 -0.05 0.16 0.06 -0.16 -0.02 0.03 3 9 0.02 -0.08 0.02 -0.01 -0.01 0.01 -0.08 0.09 -0.05 4 8 0.00 0.05 0.01 -0.01 -0.01 -0.00 -0.07 -0.04 0.06 5 7 -0.01 0.04 0.01 0.06 -0.05 0.06 -0.09 -0.01 0.00 6 7 0.03 -0.20 -0.04 -0.01 -0.05 -0.05 0.00 0.04 -0.07 7 7 0.00 0.05 0.02 0.23 0.10 0.21 -0.02 -0.02 0.01 8 7 -0.05 -0.01 -0.04 -0.02 -0.16 -0.09 0.03 0.12 -0.00 9 7 -0.06 0.46 0.10 0.03 -0.05 0.05 0.19 0.04 0.21 10 6 -0.00 0.05 0.01 -0.00 -0.04 -0.00 -0.07 -0.05 0.06 11 6 -0.01 0.03 -0.01 -0.01 -0.05 -0.05 -0.02 -0.01 0.09 12 6 -0.00 0.05 0.01 0.04 -0.07 0.02 -0.12 -0.03 0.05 13 6 -0.00 0.05 0.02 -0.01 -0.01 0.01 -0.07 -0.07 0.03 14 6 -0.04 0.05 -0.03 -0.02 -0.02 -0.07 -0.10 -0.09 0.15 15 6 -0.00 -0.01 -0.02 -0.01 -0.05 -0.05 0.03 0.03 -0.01 16 6 0.01 0.02 0.02 -0.03 0.07 0.03 -0.11 -0.02 0.02 17 6 -0.01 0.05 0.02 0.01 -0.10 -0.01 -0.03 -0.10 0.01 18 6 0.03 -0.18 -0.04 -0.03 0.04 -0.04 0.04 0.01 -0.11 19 6 0.02 -0.03 0.02 -0.03 0.08 0.04 -0.11 0.03 -0.01 20 6 -0.01 0.02 0.02 0.01 -0.11 -0.01 -0.02 -0.06 -0.02 21 6 -0.05 0.00 -0.03 -0.09 -0.21 -0.12 -0.06 0.08 -0.00 22 6 -0.01 0.01 -0.02 -0.05 0.12 -0.03 0.11 -0.02 -0.10 23 6 0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.07 0.02 -0.03 24 6 0.05 -0.27 -0.04 -0.03 0.04 -0.03 0.05 0.01 -0.11 25 6 -0.02 0.02 -0.01 0.17 0.03 0.12 0.05 0.06 0.00 26 6 0.04 -0.25 -0.03 -0.03 0.02 -0.02 0.02 0.00 -0.07 27 6 0.07 -0.28 -0.04 -0.01 0.06 -0.03 0.10 0.01 -0.10 28 6 0.03 -0.15 -0.01 -0.02 0.01 0.00 0.04 0.00 -0.02 29 6 0.05 -0.17 -0.02 -0.00 0.05 -0.01 0.13 0.01 -0.06 30 6 0.03 -0.07 0.00 -0.01 0.02 0.00 0.10 0.01 -0.01 31 6 -0.02 0.19 0.05 0.01 -0.02 0.02 0.14 0.03 0.08 32 1 -0.01 0.04 -0.01 -0.01 -0.07 -0.06 0.04 0.03 0.17 33 1 -0.01 0.05 0.01 0.05 -0.08 -0.00 -0.12 -0.05 0.10 34 1 -0.00 0.05 0.01 0.07 -0.08 0.02 -0.18 -0.02 0.04 35 1 -0.05 0.05 -0.03 -0.02 0.00 -0.06 -0.21 -0.12 0.05 36 1 -0.05 0.07 -0.01 -0.02 -0.01 -0.07 -0.14 -0.18 0.27 37 1 -0.05 0.04 -0.05 -0.01 -0.03 -0.10 -0.02 -0.05 0.18 38 1 0.01 0.06 0.02 0.05 0.01 0.06 -0.08 -0.05 0.05 39 1 -0.03 0.08 0.02 0.03 -0.16 -0.02 0.01 -0.15 0.02 40 1 0.03 -0.06 0.02 -0.04 0.16 0.05 -0.14 0.08 -0.02 41 1 -0.02 0.02 0.03 0.03 -0.18 -0.03 0.01 -0.08 -0.03 42 1 -0.06 -0.02 -0.05 -0.23 -0.36 -0.27 -0.10 0.11 -0.00 43 1 -0.02 0.09 -0.01 -0.07 0.21 -0.02 0.15 -0.05 -0.14 44 1 -0.02 0.03 -0.01 0.27 0.13 0.20 0.11 0.06 0.00 45 1 0.04 -0.28 -0.03 -0.04 0.00 -0.02 -0.01 0.00 -0.07 46 1 0.08 -0.32 -0.06 -0.01 0.08 -0.04 0.13 0.01 -0.14 47 1 0.01 -0.10 0.01 -0.03 -0.01 0.01 0.02 0.00 0.02 48 1 0.06 -0.14 -0.02 0.01 0.06 -0.01 0.17 0.02 -0.05 10 11 12 A A A Frequencies -- 90.2616 116.8987 137.0780 Red. masses -- 5.6185 4.1334 7.9053 Frc consts -- 0.0270 0.0333 0.0875 IR Inten -- 3.1417 3.9215 6.6709 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 0.03 0.01 -0.00 0.02 0.00 -0.01 0.06 2 9 -0.03 -0.00 -0.02 0.09 -0.01 -0.07 0.15 -0.05 -0.02 3 9 -0.09 0.12 0.04 -0.01 -0.01 0.04 0.06 0.11 0.09 4 8 -0.07 0.02 -0.05 0.02 -0.07 -0.12 0.08 0.05 0.05 5 7 -0.09 -0.02 -0.05 -0.01 0.01 -0.06 -0.09 0.01 -0.04 6 7 0.06 0.08 0.07 -0.02 0.05 0.02 -0.06 -0.04 0.03 7 7 -0.00 0.06 0.03 -0.01 0.15 0.04 -0.05 0.04 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.03 0.10 -0.03 0.08 0.01 9 7 -0.08 0.08 -0.17 -0.00 0.02 0.01 0.09 -0.04 0.36 10 6 -0.03 -0.03 -0.05 0.02 0.00 -0.08 0.04 0.02 0.01 11 6 0.07 0.02 -0.04 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.09 -0.02 -0.05 0.04 0.05 -0.12 -0.05 0.04 0.01 13 6 -0.02 -0.11 -0.05 0.02 0.01 -0.08 0.08 -0.04 -0.03 14 6 0.21 0.08 -0.07 -0.09 -0.17 0.20 0.12 0.08 -0.05 15 6 0.04 0.07 0.03 -0.01 0.04 0.03 -0.03 -0.03 0.06 16 6 -0.03 -0.03 -0.02 0.05 -0.01 -0.06 0.11 -0.04 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.03 -0.06 0.10 -0.13 -0.05 18 6 0.05 0.00 0.08 -0.00 0.01 0.01 -0.04 -0.03 -0.01 19 6 -0.05 0.05 0.01 0.04 -0.03 -0.02 0.10 0.01 0.03 20 6 -0.03 -0.14 -0.04 -0.04 0.04 -0.02 0.09 -0.14 -0.02 21 6 -0.08 -0.00 -0.05 -0.03 -0.09 -0.03 -0.07 0.04 -0.03 22 6 0.03 -0.06 0.07 0.01 -0.02 0.01 0.00 -0.03 0.00 23 6 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.00 0.00 0.00 -0.09 -0.02 -0.08 25 6 0.05 0.13 0.08 -0.03 0.13 0.14 -0.02 0.08 0.02 26 6 0.08 -0.03 0.05 -0.00 -0.00 0.00 -0.08 -0.00 -0.10 27 6 0.03 -0.05 0.08 -0.00 -0.01 0.00 -0.14 -0.02 -0.08 28 6 0.07 -0.03 0.02 -0.00 -0.01 0.00 -0.11 0.01 -0.14 29 6 0.02 -0.06 0.04 -0.00 -0.02 0.00 -0.16 0.00 -0.12 30 6 0.03 -0.04 0.02 -0.00 -0.02 -0.00 -0.15 0.01 -0.14 31 6 -0.01 0.02 -0.06 -0.00 -0.00 0.00 -0.08 -0.01 0.00 32 1 0.06 -0.05 -0.09 -0.02 0.15 0.13 -0.04 -0.04 -0.06 33 1 -0.09 -0.01 -0.02 0.03 0.08 -0.19 -0.07 0.08 0.04 34 1 -0.10 -0.03 -0.06 0.12 0.04 -0.10 -0.07 0.04 0.00 35 1 0.26 0.14 0.01 -0.12 -0.31 0.08 0.21 0.13 0.06 36 1 0.26 0.05 -0.17 -0.12 -0.23 0.27 0.16 0.12 -0.16 37 1 0.24 0.08 -0.08 -0.09 -0.13 0.33 0.09 0.06 -0.07 38 1 -0.09 0.02 -0.03 0.05 -0.07 -0.16 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.09 -0.05 0.05 -0.08 0.11 -0.18 -0.06 40 1 -0.06 0.14 0.04 0.07 -0.05 -0.00 0.09 0.06 0.05 41 1 -0.03 -0.19 -0.05 -0.07 0.06 -0.00 0.08 -0.19 -0.03 42 1 -0.14 -0.06 -0.10 -0.03 -0.22 -0.10 -0.10 0.03 -0.04 43 1 0.02 -0.13 0.08 0.03 -0.05 -0.00 0.03 -0.02 -0.02 44 1 0.13 0.20 0.15 -0.03 0.22 0.24 0.01 0.11 0.05 45 1 0.10 -0.01 0.06 -0.00 0.00 0.00 -0.06 -0.00 -0.10 46 1 0.02 -0.06 0.10 -0.00 -0.01 0.00 -0.16 -0.03 -0.05 47 1 0.08 -0.02 -0.00 0.00 -0.01 -0.00 -0.09 0.02 -0.17 48 1 -0.01 -0.07 0.04 -0.00 -0.02 -0.00 -0.19 0.00 -0.13 13 14 15 A A A Frequencies -- 143.2704 156.3232 187.2869 Red. masses -- 8.1347 6.1343 6.6683 Frc consts -- 0.0984 0.0883 0.1378 IR Inten -- 6.5039 3.6614 0.1950 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.04 0.05 0.05 0.10 -0.02 0.06 0.00 2 9 -0.06 0.02 0.00 -0.11 0.07 0.00 -0.03 -0.19 -0.03 3 9 -0.03 -0.05 -0.05 -0.06 -0.10 -0.06 -0.06 0.13 -0.02 4 8 -0.05 -0.04 -0.05 -0.06 -0.06 -0.08 -0.10 0.09 -0.06 5 7 0.11 -0.02 0.04 0.04 -0.00 -0.03 0.23 0.14 0.10 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.06 0.01 7 7 0.07 -0.05 0.00 0.01 0.02 -0.01 0.10 0.09 0.03 8 7 0.05 -0.10 -0.00 0.01 -0.05 0.03 -0.01 -0.15 -0.03 9 7 0.01 0.23 0.19 0.11 -0.13 0.11 0.00 -0.06 0.02 10 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.04 -0.03 0.09 -0.01 11 6 0.01 0.01 0.01 0.03 0.00 0.01 -0.02 0.12 0.02 12 6 0.07 -0.04 -0.01 0.04 -0.00 -0.06 0.13 0.07 -0.00 13 6 -0.04 0.02 0.01 -0.06 0.01 -0.01 -0.04 0.02 0.03 14 6 0.16 0.02 0.00 0.20 0.05 -0.01 -0.07 0.06 0.06 15 6 -0.02 0.10 0.06 0.02 0.00 0.08 -0.02 0.11 0.01 16 6 -0.05 0.01 -0.00 -0.08 0.03 -0.01 -0.03 -0.06 -0.01 17 6 -0.05 0.07 0.02 -0.10 0.11 0.02 0.00 -0.14 -0.02 18 6 -0.05 0.25 0.04 0.06 -0.16 0.03 0.01 -0.05 0.00 19 6 -0.04 -0.01 -0.02 -0.07 -0.01 -0.03 -0.04 -0.05 -0.03 20 6 -0.05 0.07 0.01 -0.10 0.14 0.02 0.03 -0.21 -0.05 21 6 0.10 -0.06 0.03 0.04 -0.05 -0.01 0.17 -0.00 0.06 22 6 -0.00 0.12 0.03 0.08 -0.12 0.04 0.01 -0.10 -0.00 23 6 -0.04 0.01 -0.02 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 -0.05 0.12 -0.01 0.04 -0.10 -0.01 0.01 -0.06 0.00 25 6 0.03 -0.10 -0.02 -0.00 -0.00 0.02 -0.04 -0.09 -0.04 26 6 -0.01 -0.00 -0.05 0.05 -0.00 -0.04 0.00 -0.03 0.00 27 6 -0.05 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.03 0.00 28 6 0.01 -0.18 -0.09 -0.00 0.12 -0.07 -0.01 0.04 -0.00 29 6 -0.03 -0.19 -0.08 -0.06 0.10 -0.04 -0.03 0.03 0.00 30 6 -0.01 -0.23 -0.10 -0.04 0.14 -0.07 -0.03 0.06 -0.00 31 6 -0.01 -0.06 -0.02 -0.00 0.05 -0.03 -0.02 0.03 0.00 32 1 -0.00 -0.03 -0.03 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.09 -0.08 -0.06 0.05 -0.02 -0.11 0.18 -0.05 -0.07 34 1 0.10 -0.05 -0.01 0.08 0.00 -0.05 0.15 0.07 0.01 35 1 0.25 0.04 0.10 0.40 0.03 0.15 -0.20 0.08 -0.04 36 1 0.21 0.03 -0.12 0.27 0.16 -0.23 -0.10 -0.07 0.19 37 1 0.12 0.02 0.04 0.06 -0.00 0.03 0.06 0.12 0.07 38 1 -0.01 -0.03 -0.03 -0.03 -0.05 -0.08 -0.10 0.10 -0.03 39 1 -0.05 0.09 0.02 -0.12 0.16 0.02 0.02 -0.19 -0.02 40 1 -0.04 -0.04 -0.03 -0.06 -0.05 -0.04 -0.05 -0.02 -0.03 41 1 -0.04 0.10 0.01 -0.10 0.20 0.03 0.06 -0.29 -0.08 42 1 0.13 -0.05 0.05 0.06 -0.08 -0.02 0.25 0.00 0.10 43 1 0.02 0.04 0.01 0.10 -0.13 0.03 0.02 -0.18 -0.01 44 1 -0.01 -0.13 -0.04 -0.03 0.02 0.04 -0.17 -0.17 -0.11 45 1 0.00 0.05 -0.04 0.09 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.08 0.03 -0.00 -0.03 -0.07 0.02 -0.01 -0.05 0.01 47 1 0.04 -0.23 -0.12 0.01 0.17 -0.09 -0.01 0.06 -0.01 48 1 -0.04 -0.25 -0.09 -0.11 0.13 -0.04 -0.04 0.04 0.00 16 17 18 A A A Frequencies -- 201.1532 211.4335 221.9314 Red. masses -- 4.1856 2.7401 1.6574 Frc consts -- 0.0998 0.0722 0.0481 IR Inten -- 4.4740 3.0212 0.8424 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.00 0.06 0.02 0.03 0.02 0.02 0.00 2 9 -0.10 -0.07 0.12 0.05 0.00 -0.04 -0.01 0.02 0.03 3 9 0.06 0.06 -0.10 -0.02 -0.01 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.09 -0.05 0.02 -0.00 0.02 -0.01 -0.02 -0.01 5 7 0.03 0.07 -0.10 0.01 0.00 0.04 -0.00 -0.01 -0.03 6 7 -0.01 -0.06 -0.02 -0.08 0.02 -0.02 -0.03 0.03 -0.02 7 7 -0.04 0.15 -0.06 0.02 -0.03 0.03 -0.01 0.01 -0.02 8 7 -0.04 -0.00 0.04 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.03 0.02 -0.03 -0.07 -0.01 -0.08 -0.05 -0.02 -0.02 10 6 0.01 -0.02 0.04 -0.01 0.01 -0.00 0.00 -0.02 0.00 11 6 0.00 -0.04 0.00 -0.03 0.01 0.04 0.01 -0.01 0.01 12 6 0.07 0.09 -0.07 -0.01 -0.01 0.02 0.01 0.00 -0.02 13 6 0.00 -0.04 0.12 -0.00 0.02 -0.04 0.01 -0.02 0.02 14 6 0.01 0.04 -0.06 0.10 0.01 0.05 0.09 0.02 -0.00 15 6 0.00 -0.08 -0.00 -0.04 0.03 0.05 -0.01 0.04 0.01 16 6 -0.03 -0.06 0.09 0.01 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.02 0.11 -0.01 -0.00 -0.04 0.02 0.01 0.02 18 6 -0.02 0.02 -0.03 -0.04 -0.01 -0.09 -0.02 -0.01 -0.04 19 6 -0.02 -0.05 0.01 0.01 0.01 -0.00 0.01 -0.03 0.00 20 6 0.09 0.00 0.05 -0.02 -0.02 -0.02 0.02 0.04 0.02 21 6 0.02 -0.02 -0.05 0.00 0.01 0.02 0.01 -0.02 -0.01 22 6 -0.01 0.06 -0.02 0.04 -0.02 -0.07 0.02 -0.03 -0.04 23 6 0.05 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.05 -0.01 -0.09 -0.03 -0.02 -0.04 25 6 -0.08 0.11 0.03 0.01 -0.03 -0.01 -0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.10 -0.03 -0.01 -0.06 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 0.00 -0.08 -0.01 -0.01 -0.04 28 6 -0.01 -0.02 0.03 -0.07 -0.02 0.09 -0.05 -0.01 0.04 29 6 0.03 -0.01 0.01 0.06 0.02 0.02 0.01 0.01 0.01 30 6 0.02 -0.03 0.03 0.01 0.00 0.10 -0.02 0.01 0.05 31 6 0.01 -0.02 0.02 0.00 -0.00 0.08 -0.03 0.00 0.05 32 1 -0.02 -0.06 -0.02 -0.06 0.01 0.01 0.02 -0.04 -0.01 33 1 0.07 0.11 -0.13 -0.01 -0.03 0.03 0.01 0.01 -0.04 34 1 0.10 0.16 -0.02 -0.01 -0.03 0.01 0.03 0.02 -0.01 35 1 0.32 -0.07 0.14 0.49 -0.16 0.28 -0.32 0.30 -0.18 36 1 0.06 0.38 -0.31 0.20 0.32 -0.30 0.04 -0.44 0.26 37 1 -0.34 -0.10 -0.04 -0.28 -0.12 0.17 0.60 0.21 -0.11 38 1 -0.03 -0.09 -0.10 0.03 -0.00 0.01 0.00 -0.02 -0.01 39 1 0.10 -0.04 0.15 -0.02 -0.01 -0.05 0.02 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.02 0.01 0.00 -0.04 -0.01 41 1 0.13 0.03 0.04 -0.03 -0.04 -0.02 0.02 0.07 0.03 42 1 0.07 -0.10 -0.07 -0.01 0.03 0.03 0.01 -0.04 -0.02 43 1 -0.01 0.12 -0.02 0.09 -0.05 -0.11 0.05 -0.05 -0.06 44 1 -0.13 0.16 0.10 0.02 -0.05 -0.03 -0.00 0.03 0.03 45 1 -0.06 0.01 -0.00 -0.18 -0.04 -0.02 -0.10 -0.03 -0.01 46 1 0.02 0.04 -0.04 0.06 0.01 -0.14 0.01 -0.01 -0.06 47 1 -0.03 -0.04 0.05 -0.11 -0.02 0.15 -0.07 -0.01 0.07 48 1 0.06 -0.01 0.01 0.15 0.04 0.03 0.05 0.02 0.01 19 20 21 A A A Frequencies -- 238.1827 239.6314 278.8516 Red. masses -- 5.5820 5.9355 6.6916 Frc consts -- 0.1866 0.2008 0.3066 IR Inten -- 0.7100 0.3674 0.4441 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.03 0.07 -0.09 0.06 -0.12 -0.03 -0.07 0.06 2 9 0.06 -0.21 -0.09 0.01 -0.14 0.07 0.05 0.01 -0.01 3 9 -0.00 -0.17 -0.03 0.12 -0.09 -0.08 0.01 0.01 -0.01 4 8 0.02 -0.04 0.01 -0.04 -0.00 -0.05 0.02 -0.12 0.01 5 7 0.03 0.04 -0.02 -0.05 -0.07 -0.01 -0.01 -0.03 -0.03 6 7 -0.01 -0.10 0.03 0.02 0.18 -0.05 -0.11 0.20 0.06 7 7 -0.00 0.06 -0.01 -0.01 -0.07 0.00 -0.00 -0.02 -0.01 8 7 -0.03 -0.01 0.01 0.02 0.02 0.00 0.01 -0.01 0.02 9 7 -0.00 0.03 -0.02 -0.01 -0.06 0.03 0.11 -0.14 -0.06 10 6 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.03 0.03 11 6 -0.01 -0.04 0.02 0.03 0.04 -0.03 -0.06 -0.03 0.03 12 6 0.00 0.02 -0.01 -0.02 -0.04 -0.00 0.00 -0.00 -0.01 13 6 -0.02 0.05 -0.02 0.01 -0.00 0.07 -0.01 0.01 -0.00 14 6 -0.03 0.06 -0.06 0.10 -0.12 0.09 -0.10 0.11 -0.07 15 6 -0.00 -0.09 0.05 0.01 0.16 -0.08 -0.07 0.03 0.05 16 6 -0.04 0.14 0.00 -0.00 0.07 0.10 0.00 -0.00 -0.00 17 6 -0.03 0.00 -0.03 0.06 0.01 0.07 0.01 0.00 -0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.15 0.03 19 6 -0.09 0.36 0.08 -0.03 0.23 0.09 0.01 -0.01 0.01 20 6 -0.02 -0.05 -0.03 0.08 0.03 0.04 0.01 -0.01 -0.00 21 6 0.02 -0.00 -0.01 -0.04 -0.02 -0.01 -0.00 -0.03 -0.01 22 6 0.03 0.06 0.01 -0.04 -0.11 -0.03 -0.07 0.18 0.04 23 6 -0.06 0.11 0.02 0.05 0.10 0.04 0.01 -0.01 0.00 24 6 -0.01 0.03 -0.02 0.02 -0.06 0.02 0.01 -0.12 -0.03 25 6 -0.04 0.03 0.01 0.04 -0.01 0.01 0.01 0.00 0.02 26 6 -0.02 0.03 -0.01 0.02 -0.05 0.01 0.06 -0.22 -0.06 27 6 0.01 0.03 -0.02 -0.02 -0.06 0.02 0.08 -0.21 -0.04 28 6 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.03 -0.02 29 6 0.03 -0.00 0.00 -0.05 0.01 -0.00 0.06 0.01 -0.01 30 6 0.03 -0.03 0.01 -0.05 0.06 -0.01 0.02 0.26 0.00 31 6 0.02 -0.02 0.01 -0.05 0.04 -0.00 0.05 0.22 -0.00 32 1 -0.03 -0.07 -0.02 0.08 0.06 0.02 -0.06 -0.07 0.00 33 1 0.01 -0.01 -0.01 -0.04 0.01 0.03 0.00 0.01 -0.05 34 1 -0.02 0.04 -0.01 -0.03 -0.07 -0.02 0.04 0.02 0.01 35 1 -0.28 0.27 -0.15 0.32 -0.34 0.15 -0.13 0.20 -0.04 36 1 -0.07 -0.13 0.12 0.16 -0.03 -0.07 -0.13 0.19 -0.05 37 1 0.25 0.14 -0.22 -0.10 -0.14 0.32 -0.12 0.06 -0.22 38 1 0.02 -0.04 -0.03 -0.04 -0.00 -0.03 0.07 -0.11 -0.04 39 1 -0.02 -0.10 -0.06 0.10 -0.05 0.09 0.01 -0.01 -0.01 40 1 -0.09 0.40 0.10 -0.06 0.25 0.07 0.00 -0.01 -0.00 41 1 0.02 -0.26 -0.07 0.11 -0.08 0.01 0.00 -0.02 -0.00 42 1 0.04 -0.02 -0.01 -0.07 -0.01 -0.02 -0.00 -0.05 -0.02 43 1 0.04 0.14 -0.00 -0.06 -0.25 -0.01 -0.06 0.16 0.03 44 1 -0.07 0.04 0.02 0.08 0.01 0.02 0.02 0.02 0.04 45 1 -0.03 0.03 -0.01 0.03 -0.07 0.01 0.10 -0.36 -0.07 46 1 0.02 0.05 -0.03 -0.03 -0.10 0.04 0.13 -0.31 -0.08 47 1 -0.01 -0.03 0.03 0.00 0.05 -0.03 -0.00 0.03 0.01 48 1 0.04 -0.01 0.00 -0.07 0.02 -0.00 0.05 -0.00 -0.01 22 23 24 A A A Frequencies -- 285.2760 289.2088 302.6293 Red. masses -- 8.1692 4.0899 7.8464 Frc consts -- 0.3917 0.2015 0.4234 IR Inten -- 0.7860 0.1784 5.0609 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.05 -0.07 -0.07 -0.08 -0.06 -0.03 0.07 -0.08 2 9 -0.08 -0.00 -0.00 -0.04 -0.00 -0.01 -0.19 -0.05 -0.01 3 9 -0.05 -0.03 0.03 -0.04 -0.01 0.03 -0.10 -0.05 0.14 4 8 -0.00 0.13 -0.01 0.07 0.05 0.09 0.39 -0.15 0.23 5 7 0.00 -0.00 -0.01 0.06 0.12 0.05 0.05 0.01 -0.12 6 7 0.15 0.01 -0.06 -0.00 -0.07 -0.03 0.02 0.13 -0.03 7 7 -0.00 0.01 -0.01 0.00 0.11 0.02 -0.01 0.07 -0.09 8 7 0.00 0.00 -0.00 -0.06 0.00 -0.02 0.01 -0.05 0.06 9 7 -0.19 -0.12 0.11 0.04 -0.02 -0.02 -0.03 -0.00 0.02 10 6 0.05 0.03 -0.03 0.01 0.00 0.02 0.06 -0.03 0.07 11 6 0.11 0.03 -0.04 0.01 -0.05 -0.01 0.01 -0.01 0.05 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.04 -0.00 0.01 0.02 13 6 0.02 -0.02 -0.01 0.00 0.01 -0.01 0.04 0.03 -0.02 14 6 -0.07 -0.04 -0.01 0.23 -0.16 0.09 -0.03 0.10 -0.03 15 6 0.15 -0.04 -0.07 -0.00 -0.07 -0.02 0.02 0.10 -0.04 16 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.05 17 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.08 0.10 -0.01 -0.03 0.03 -0.00 0.02 -0.01 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 -0.05 20 6 -0.03 0.01 -0.00 -0.02 -0.00 -0.01 -0.04 -0.03 -0.03 21 6 0.01 0.00 -0.01 0.03 0.08 0.03 0.07 -0.08 -0.05 22 6 0.12 0.26 -0.00 -0.10 0.13 0.01 0.02 -0.14 -0.03 23 6 -0.04 0.01 -0.01 -0.03 -0.01 -0.01 -0.06 -0.02 -0.03 24 6 0.05 -0.04 0.03 -0.00 -0.02 -0.01 0.02 -0.00 0.02 25 6 -0.01 0.00 -0.01 -0.07 0.03 -0.03 -0.04 0.05 0.04 26 6 0.00 -0.12 0.08 0.01 -0.04 -0.02 0.01 0.01 0.03 27 6 -0.08 -0.13 0.03 0.02 -0.04 -0.01 -0.02 0.00 0.03 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.02 -0.00 -0.01 -0.03 -0.00 0.00 30 6 -0.20 0.07 0.07 0.02 0.05 -0.01 -0.03 -0.02 -0.00 31 6 -0.23 0.05 0.08 0.03 0.05 -0.01 -0.03 -0.02 -0.00 32 1 0.13 0.08 0.01 0.00 -0.05 -0.02 0.07 -0.07 0.07 33 1 -0.00 -0.01 0.07 0.01 -0.03 0.08 0.00 -0.05 0.13 34 1 -0.05 -0.03 -0.03 -0.07 0.07 0.04 -0.15 0.08 0.01 35 1 -0.03 -0.19 -0.06 0.25 -0.16 0.10 0.00 0.15 0.03 36 1 -0.11 0.11 0.04 0.31 -0.43 0.01 -0.04 0.23 -0.07 37 1 -0.23 -0.10 0.02 0.40 -0.04 0.28 -0.11 0.03 -0.14 38 1 -0.06 0.12 0.04 0.03 0.03 0.07 0.39 -0.17 -0.01 39 1 -0.04 0.00 -0.02 -0.02 0.01 -0.02 -0.04 0.00 -0.04 40 1 0.00 0.03 -0.00 0.00 -0.01 -0.01 0.03 0.01 -0.03 41 1 -0.02 0.03 -0.01 -0.02 0.00 -0.01 -0.00 -0.03 -0.04 42 1 0.01 -0.00 -0.01 0.06 0.09 0.05 0.14 -0.17 -0.07 43 1 0.11 0.38 -0.01 -0.14 0.23 0.04 0.02 -0.27 -0.03 44 1 -0.01 0.00 -0.00 -0.13 -0.01 -0.06 -0.10 0.10 0.11 45 1 -0.01 -0.22 0.07 0.03 -0.08 -0.02 0.01 0.04 0.03 46 1 -0.12 -0.20 0.11 0.04 -0.05 -0.03 -0.03 0.01 0.05 47 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.02 -0.02 48 1 -0.10 -0.04 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 315.8477 337.0684 366.0788 Red. masses -- 7.6115 7.2336 5.4247 Frc consts -- 0.4474 0.4842 0.4283 IR Inten -- 1.2510 12.5102 4.4467 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.11 -0.00 0.02 -0.01 -0.00 -0.04 -0.03 2 9 -0.22 -0.07 0.08 0.25 0.10 -0.06 0.05 -0.04 -0.01 3 9 0.01 -0.03 0.13 -0.02 0.02 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.01 -0.07 0.19 0.25 0.13 0.02 -0.01 5 7 -0.01 -0.12 -0.17 0.09 -0.02 -0.19 -0.10 -0.12 -0.04 6 7 -0.07 -0.03 0.06 -0.00 0.03 -0.01 0.02 -0.06 -0.01 7 7 -0.02 -0.06 -0.12 -0.00 0.07 -0.16 -0.03 -0.13 -0.02 8 7 0.09 -0.04 0.06 0.05 -0.08 0.07 0.05 0.03 0.01 9 7 0.05 0.01 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 10 6 0.08 0.09 -0.10 -0.08 -0.07 0.11 0.07 0.09 0.00 11 6 -0.00 0.07 -0.07 -0.01 -0.05 0.02 -0.01 0.07 0.02 12 6 -0.01 -0.07 -0.05 -0.06 -0.06 0.05 0.13 0.08 -0.02 13 6 0.06 0.02 0.00 -0.05 -0.08 -0.01 -0.03 0.20 0.08 14 6 -0.03 -0.06 0.03 -0.01 -0.04 0.02 0.06 0.03 0.07 15 6 -0.05 -0.03 0.07 0.00 0.01 -0.01 0.01 0.00 -0.00 16 6 0.03 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.09 0.11 0.08 18 6 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.04 -0.03 -0.09 -0.02 0.08 -0.06 -0.05 0.05 20 6 0.03 0.00 -0.03 -0.06 0.02 0.08 -0.03 -0.20 0.05 21 6 0.06 -0.14 -0.08 0.14 -0.12 -0.09 -0.07 -0.07 -0.03 22 6 -0.03 0.02 0.03 0.01 -0.03 -0.01 -0.02 0.06 0.00 23 6 0.04 0.01 -0.01 -0.07 -0.00 0.05 -0.09 -0.13 0.02 24 6 -0.04 -0.00 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.03 0.01 0.03 -0.03 0.05 0.03 0.07 -0.01 0.03 26 6 -0.04 -0.01 -0.06 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.03 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 6 0.06 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 31 6 0.08 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 32 1 -0.12 0.19 -0.09 0.05 -0.09 0.04 -0.03 0.11 0.02 33 1 -0.03 -0.08 0.15 -0.02 -0.19 0.09 0.09 0.29 -0.19 34 1 -0.19 -0.11 -0.13 -0.21 0.16 0.10 0.35 0.04 0.04 35 1 -0.04 -0.17 -0.04 0.07 -0.09 0.05 0.06 0.05 0.07 36 1 -0.04 -0.09 0.07 0.00 0.05 -0.04 0.09 -0.07 0.05 37 1 -0.05 -0.04 0.13 -0.11 -0.08 0.03 0.14 0.08 0.14 38 1 -0.10 0.36 0.17 -0.27 0.14 0.27 0.23 0.04 -0.01 39 1 0.04 0.04 0.03 -0.05 -0.02 -0.01 -0.14 0.18 0.06 40 1 0.05 0.06 -0.03 -0.08 -0.00 0.11 -0.00 -0.07 0.10 41 1 0.06 -0.00 -0.04 -0.10 0.04 0.10 -0.01 -0.31 0.02 42 1 0.09 -0.22 -0.12 0.24 -0.25 -0.12 -0.13 -0.08 -0.07 43 1 -0.02 0.04 0.02 0.01 -0.06 -0.01 -0.04 0.12 0.02 44 1 0.04 0.08 0.11 -0.12 0.12 0.12 0.16 0.04 0.06 45 1 -0.06 -0.02 -0.06 0.02 0.01 0.01 -0.00 -0.01 -0.00 46 1 0.06 0.01 -0.12 -0.01 -0.00 0.02 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.05 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 392.1042 403.1890 405.9572 Red. masses -- 6.3458 4.8820 3.0578 Frc consts -- 0.5748 0.4676 0.2969 IR Inten -- 0.8671 5.5521 0.3201 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.06 0.01 0.01 0.01 2 9 -0.01 0.00 0.06 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.04 -0.00 -0.21 -0.02 -0.07 -0.05 0.01 0.01 0.00 4 8 0.23 0.08 -0.04 0.04 0.02 -0.02 0.00 -0.00 0.00 5 7 0.00 0.06 0.09 -0.01 -0.03 0.01 0.00 0.01 0.00 6 7 -0.00 0.09 0.07 0.04 -0.08 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.08 0.01 -0.05 0.01 -0.00 0.01 -0.00 8 7 -0.06 0.03 -0.04 0.03 -0.01 0.00 -0.01 0.00 -0.00 9 7 0.00 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 10 6 0.12 0.01 -0.12 0.04 0.04 0.00 -0.01 -0.01 -0.01 11 6 0.07 -0.04 -0.15 0.03 0.15 0.13 -0.00 -0.02 -0.03 12 6 0.02 -0.00 -0.04 0.04 0.05 -0.03 -0.01 -0.01 0.00 13 6 0.06 -0.12 -0.02 0.06 -0.18 -0.04 -0.01 0.03 0.01 14 6 -0.06 -0.14 -0.14 -0.01 0.21 0.16 -0.00 -0.04 -0.03 15 6 0.01 -0.03 0.01 0.03 0.05 0.02 -0.01 -0.00 -0.00 16 6 0.03 -0.06 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.13 0.02 0.03 -0.19 -0.04 -0.01 0.03 0.01 18 6 0.01 0.03 0.04 0.01 -0.03 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.02 0.09 -0.01 0.02 0.01 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.16 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.00 -0.03 0.01 0.00 0.01 0.00 22 6 0.03 -0.09 0.04 -0.06 0.08 0.03 0.01 -0.03 -0.01 23 6 -0.11 0.01 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.01 -0.05 -0.01 -0.02 -0.03 0.00 0.01 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 -0.00 -0.04 -0.02 -0.05 -0.03 0.04 -0.20 -0.02 27 6 0.00 -0.01 -0.06 -0.01 0.07 -0.03 -0.04 0.21 0.03 28 6 -0.03 -0.03 0.00 -0.03 0.07 0.00 -0.04 0.21 0.02 29 6 0.02 0.01 -0.02 0.02 -0.04 -0.02 0.04 -0.20 -0.02 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.02 -0.00 -0.01 -0.00 32 1 0.00 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.03 -0.03 33 1 0.01 0.02 0.01 0.04 0.10 -0.15 -0.01 -0.03 0.04 34 1 0.02 -0.10 -0.09 0.17 0.03 0.01 -0.05 -0.01 -0.01 35 1 -0.11 -0.28 -0.26 -0.00 0.27 0.20 -0.00 -0.05 -0.04 36 1 -0.13 -0.08 -0.01 -0.01 0.26 0.14 -0.00 -0.04 -0.02 37 1 -0.14 -0.16 -0.09 -0.01 0.19 0.09 -0.00 -0.04 -0.02 38 1 0.24 0.08 -0.01 -0.00 0.00 -0.05 0.01 -0.00 0.01 39 1 -0.09 -0.15 -0.04 0.04 -0.29 -0.08 -0.01 0.05 0.01 40 1 0.05 -0.02 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.10 0.18 -0.06 0.25 0.08 0.00 -0.04 -0.01 42 1 -0.05 0.17 0.09 -0.02 -0.02 0.00 0.01 0.01 0.00 43 1 0.04 -0.17 0.03 -0.12 0.17 0.06 0.01 0.01 -0.01 44 1 -0.03 -0.06 -0.09 0.06 -0.03 0.01 -0.01 0.00 -0.00 45 1 -0.08 -0.00 -0.05 -0.03 -0.12 -0.04 0.10 -0.45 -0.04 46 1 0.03 -0.03 -0.10 -0.02 0.15 -0.04 -0.08 0.42 0.05 47 1 -0.05 -0.05 0.03 -0.06 0.13 0.03 -0.08 0.43 0.04 48 1 0.06 0.01 -0.02 0.05 -0.08 -0.02 0.08 -0.45 -0.04 31 32 33 A A A Frequencies -- 425.8234 447.3239 466.3945 Red. masses -- 2.5097 5.5653 4.9996 Frc consts -- 0.2681 0.6561 0.6408 IR Inten -- 3.3663 0.5138 1.6596 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.01 -0.08 -0.02 -0.02 -0.02 0.03 -0.02 2 9 0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.00 0.01 -0.01 3 9 -0.05 -0.04 0.06 -0.02 0.02 0.03 -0.00 0.00 -0.01 4 8 -0.06 0.05 0.09 -0.06 -0.07 -0.00 -0.02 -0.00 -0.03 5 7 -0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.04 0.01 0.20 0.03 0.13 0.04 -0.12 -0.01 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.00 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.00 -0.06 0.00 -0.03 0.02 -0.11 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.02 0.01 -0.00 11 6 0.03 -0.07 -0.02 0.13 0.01 -0.01 0.01 0.02 0.04 12 6 0.18 0.10 0.00 -0.04 -0.02 0.05 -0.02 -0.01 0.01 13 6 0.01 -0.03 0.03 -0.00 0.01 0.02 0.01 -0.01 -0.01 14 6 -0.00 -0.07 -0.05 -0.02 -0.00 -0.01 0.01 0.05 0.05 15 6 0.01 -0.04 -0.00 0.13 0.04 -0.01 0.03 -0.06 -0.00 16 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 17 6 0.03 -0.04 0.01 -0.01 0.11 0.04 -0.01 0.02 0.01 18 6 0.00 0.02 0.01 0.12 -0.01 0.17 -0.00 0.06 0.02 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.00 0.01 0.01 20 6 0.01 0.04 -0.03 0.03 -0.07 -0.04 -0.00 -0.02 0.01 21 6 -0.05 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 22 6 0.01 -0.06 0.01 -0.00 0.00 0.20 0.02 -0.15 -0.01 23 6 -0.02 0.04 -0.05 0.01 -0.06 -0.04 -0.00 -0.02 0.00 24 6 -0.01 0.02 -0.01 -0.02 -0.02 -0.16 -0.06 0.32 0.02 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.11 -0.01 -0.13 -0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.01 0.03 -0.01 28 6 -0.01 -0.01 -0.00 -0.08 0.00 0.01 0.03 -0.18 -0.02 29 6 0.01 -0.02 -0.01 0.06 0.04 -0.09 0.04 -0.19 -0.03 30 6 -0.00 0.01 0.00 -0.01 -0.02 0.03 -0.02 0.11 0.01 31 6 -0.00 0.02 0.01 0.03 -0.04 0.14 -0.05 0.28 0.04 32 1 0.04 -0.10 -0.02 0.21 -0.03 0.04 0.00 0.05 0.05 33 1 0.16 0.31 -0.44 -0.04 -0.07 0.17 -0.03 -0.04 0.10 34 1 0.58 0.23 0.21 -0.16 -0.01 0.01 -0.10 -0.04 -0.04 35 1 -0.00 -0.09 -0.06 -0.07 -0.09 -0.10 0.00 0.09 0.07 36 1 -0.02 -0.04 -0.03 -0.09 0.10 0.11 0.01 0.05 0.04 37 1 -0.03 -0.08 -0.06 -0.11 -0.05 -0.04 0.03 0.05 0.02 38 1 -0.15 0.03 0.11 -0.08 -0.08 -0.05 0.01 0.00 -0.01 39 1 0.05 -0.07 0.02 -0.04 0.21 0.06 -0.02 0.06 0.00 40 1 -0.04 -0.00 -0.09 -0.05 0.11 -0.01 0.01 0.05 0.03 41 1 0.08 0.07 -0.05 0.06 -0.07 -0.05 -0.00 -0.01 0.01 42 1 -0.08 0.03 -0.01 0.03 -0.01 -0.01 0.01 -0.01 -0.00 43 1 0.01 -0.10 0.01 -0.15 -0.02 0.32 0.01 -0.15 0.01 44 1 0.06 0.02 -0.01 -0.03 0.01 0.01 -0.00 -0.00 0.00 45 1 -0.01 -0.03 -0.01 -0.25 -0.01 -0.14 0.03 -0.21 -0.03 46 1 0.00 -0.01 -0.02 0.03 0.06 -0.27 0.04 -0.19 -0.04 47 1 -0.01 -0.02 0.00 -0.13 0.01 0.07 0.09 -0.48 -0.04 48 1 0.02 -0.04 -0.01 0.18 0.09 -0.07 0.11 -0.48 -0.05 34 35 36 A A A Frequencies -- 478.3728 517.0812 528.6532 Red. masses -- 3.0224 6.0868 4.6591 Frc consts -- 0.4075 0.9589 0.7672 IR Inten -- 13.0203 7.3787 17.1416 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.02 2 9 0.02 -0.04 -0.01 0.22 -0.00 0.23 -0.02 -0.04 0.09 3 9 0.00 -0.02 -0.00 -0.16 -0.04 0.02 0.18 0.03 0.02 4 8 0.00 -0.03 -0.00 0.07 0.01 -0.02 0.08 0.03 0.13 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 -0.01 0.02 -0.00 -0.02 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 -0.02 0.01 10 6 -0.01 0.03 0.01 -0.00 0.02 -0.05 -0.17 -0.04 -0.07 11 6 -0.01 0.01 -0.04 -0.00 0.04 -0.03 -0.08 0.02 -0.03 12 6 -0.02 -0.00 0.04 -0.04 -0.03 -0.03 0.00 -0.01 -0.15 13 6 -0.05 0.19 0.05 -0.06 -0.04 0.10 -0.17 -0.01 -0.09 14 6 0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.11 -0.01 16 6 -0.05 0.21 0.05 0.00 -0.04 0.19 -0.06 -0.01 0.08 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.10 -0.08 0.00 -0.14 18 6 0.02 0.00 0.03 -0.00 -0.01 -0.01 0.05 -0.04 0.05 19 6 0.03 -0.14 -0.04 0.02 0.05 -0.18 -0.03 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.06 -0.23 -0.07 0.01 -0.10 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 -0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.05 0.05 -0.24 0.11 0.02 0.04 24 6 -0.00 0.02 -0.02 -0.00 0.01 0.00 0.02 0.03 -0.03 25 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.00 29 6 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.04 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 31 6 -0.00 0.01 0.02 -0.00 0.01 -0.00 -0.03 0.03 0.05 32 1 0.00 -0.01 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.01 33 1 -0.03 -0.03 0.16 -0.04 -0.06 0.08 0.04 0.01 -0.58 34 1 -0.13 -0.02 -0.00 -0.11 -0.07 -0.08 0.36 0.07 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.02 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 -0.00 -0.02 0.01 0.02 -0.04 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.04 -0.00 0.01 0.03 38 1 -0.20 -0.10 -0.22 0.36 0.10 0.15 0.20 0.07 0.19 39 1 0.12 -0.54 -0.13 0.08 -0.04 0.24 -0.01 0.00 -0.07 40 1 0.11 -0.54 -0.14 -0.20 0.04 -0.38 -0.13 -0.06 -0.04 41 1 0.01 -0.01 -0.01 0.23 0.14 -0.30 -0.25 -0.04 -0.04 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.00 0.04 -0.01 -0.04 0.10 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 45 1 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 46 1 0.00 -0.01 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.04 47 1 -0.00 -0.03 0.00 0.00 -0.02 -0.00 0.04 -0.05 -0.02 48 1 0.03 -0.02 -0.01 -0.00 -0.02 0.00 0.07 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.7188 549.9186 568.8406 Red. masses -- 8.8599 1.2139 4.9477 Frc consts -- 1.5262 0.2163 0.9433 IR Inten -- 12.1709 166.1029 17.5725 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.15 0.00 0.01 -0.02 0.00 -0.04 0.06 2 9 -0.00 -0.01 0.01 -0.00 0.00 -0.03 0.01 0.03 -0.08 3 9 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 4 8 0.01 0.00 0.01 -0.04 -0.00 -0.04 0.01 -0.04 0.00 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 6 7 0.04 -0.00 0.04 0.00 0.01 0.01 0.00 -0.01 -0.04 7 7 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 9 7 0.28 0.07 -0.15 -0.01 0.00 -0.00 0.04 -0.11 -0.01 10 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.06 -0.09 12 6 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.02 13 6 -0.02 0.00 -0.01 -0.01 0.02 0.01 -0.00 -0.02 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.04 -0.05 15 6 0.01 0.02 -0.01 0.00 -0.04 0.00 -0.02 0.19 -0.02 16 6 -0.01 0.01 0.01 -0.03 0.03 -0.01 -0.06 -0.04 -0.04 17 6 -0.01 0.00 -0.02 0.03 -0.03 0.00 0.07 -0.01 0.05 18 6 -0.08 -0.04 0.12 0.00 0.01 0.01 0.01 -0.11 -0.03 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.07 -0.01 0.01 20 6 -0.01 0.00 -0.01 0.02 0.01 0.02 0.07 0.01 0.05 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 22 6 0.07 0.00 0.14 0.01 -0.01 0.01 -0.03 0.09 -0.02 23 6 0.01 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 24 6 -0.25 -0.06 0.10 0.00 -0.00 -0.00 0.01 -0.12 -0.01 25 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.01 0.00 -0.01 -0.00 -0.03 0.08 0.01 27 6 -0.17 -0.04 0.15 0.00 -0.00 -0.01 -0.03 0.10 0.02 28 6 -0.24 -0.05 -0.04 -0.00 0.01 -0.00 0.00 -0.07 0.00 29 6 -0.13 -0.04 0.16 0.00 0.01 -0.00 0.01 -0.07 0.01 30 6 0.09 0.02 -0.05 -0.00 0.00 0.00 0.05 -0.21 -0.02 31 6 0.28 0.07 -0.06 0.00 -0.01 0.01 -0.06 0.33 -0.00 32 1 0.03 -0.01 0.00 -0.01 -0.02 0.02 0.07 0.02 -0.08 33 1 0.00 -0.00 -0.06 -0.01 -0.01 0.03 -0.01 0.02 0.06 34 1 0.04 0.01 0.00 -0.02 -0.02 -0.03 -0.03 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 0.04 0.04 -0.01 -0.19 -0.15 36 1 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.04 -0.05 0.02 37 1 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.06 -0.03 0.07 38 1 -0.02 -0.00 -0.01 0.74 0.26 0.58 0.20 0.02 0.07 39 1 -0.00 -0.00 -0.01 0.06 -0.02 0.04 0.08 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.01 -0.08 -0.01 -0.09 0.02 -0.00 41 1 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.11 0.02 0.03 42 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 43 1 0.04 0.01 0.15 -0.00 -0.04 0.02 -0.00 0.17 -0.04 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.01 45 1 -0.17 -0.03 -0.00 0.00 -0.01 -0.00 -0.09 0.41 0.05 46 1 -0.12 -0.03 0.07 0.00 -0.01 -0.00 -0.08 0.41 0.05 47 1 -0.37 -0.09 0.15 0.00 0.01 -0.00 -0.06 0.21 0.04 48 1 -0.34 -0.08 0.14 0.00 0.01 -0.00 -0.06 0.20 0.04 40 41 42 A A A Frequencies -- 574.9494 578.8357 609.5832 Red. masses -- 7.1196 4.2871 4.5732 Frc consts -- 1.3866 0.8463 1.0012 IR Inten -- 0.7238 7.2946 15.0489 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 -0.04 0.08 -0.03 -0.03 0.09 2 9 -0.00 -0.00 0.00 0.02 0.04 -0.09 -0.05 -0.03 0.10 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.01 0.01 -0.08 4 8 -0.00 0.00 -0.00 0.04 -0.04 0.01 -0.13 -0.07 0.03 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 6 7 -0.02 0.01 -0.03 0.02 -0.07 -0.06 0.05 -0.00 -0.10 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 8 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 9 7 -0.07 -0.01 -0.14 0.00 0.07 -0.01 0.03 0.01 -0.01 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 0.00 -0.02 0.08 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.11 -0.01 -0.01 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.03 0.05 0.11 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.05 0.06 0.05 -0.08 14 6 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.01 -0.03 -0.03 15 6 -0.01 -0.02 -0.01 -0.02 0.22 -0.04 0.06 0.16 -0.05 16 6 0.01 -0.01 -0.00 -0.10 -0.07 -0.03 0.18 0.03 -0.00 17 6 -0.00 -0.00 0.00 0.08 -0.00 0.06 -0.10 -0.01 -0.11 18 6 -0.01 0.01 -0.03 0.00 -0.06 -0.03 0.01 -0.06 -0.05 19 6 0.01 0.01 -0.00 -0.11 -0.01 0.02 0.19 0.03 -0.02 20 6 -0.00 -0.00 0.00 0.08 0.01 0.04 -0.13 -0.02 -0.05 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 22 6 -0.02 0.00 -0.04 -0.02 0.01 -0.03 -0.04 0.02 -0.05 23 6 -0.01 0.00 -0.00 0.01 0.02 -0.00 -0.03 0.02 0.04 24 6 0.07 -0.02 0.12 -0.04 0.13 0.03 -0.02 0.02 0.01 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 26 6 0.04 -0.00 0.13 -0.02 -0.02 0.02 -0.04 0.01 0.02 27 6 0.09 0.01 0.10 0.00 -0.04 0.02 -0.01 0.01 0.02 28 6 -0.14 -0.01 -0.21 -0.03 -0.00 -0.01 -0.04 -0.02 0.00 29 6 -0.05 0.01 -0.25 -0.02 0.01 0.00 -0.01 -0.02 0.01 30 6 -0.07 -0.03 -0.16 -0.03 0.17 0.00 -0.00 0.03 -0.00 31 6 0.21 0.02 0.51 0.06 -0.19 -0.01 0.02 -0.01 -0.03 32 1 -0.02 0.00 0.01 0.08 0.05 -0.11 0.21 -0.09 0.03 33 1 0.00 0.00 0.02 -0.01 0.01 0.03 0.03 0.08 0.07 34 1 -0.01 -0.00 0.00 -0.03 0.02 0.01 0.05 0.13 0.16 35 1 0.01 0.02 0.02 -0.01 -0.24 -0.18 -0.03 -0.10 -0.11 36 1 0.01 -0.01 -0.02 -0.04 -0.07 0.04 -0.05 0.07 0.07 37 1 0.02 0.01 0.00 -0.07 -0.01 0.13 -0.08 -0.07 -0.05 38 1 -0.03 -0.01 -0.02 0.14 -0.02 -0.04 0.34 0.08 0.37 39 1 -0.01 0.00 -0.00 0.11 0.01 0.11 -0.17 0.01 -0.17 40 1 0.02 0.01 0.01 -0.18 0.03 -0.03 0.31 -0.00 0.09 41 1 0.00 0.00 0.00 0.13 0.02 0.03 -0.23 -0.08 -0.03 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.06 -0.04 43 1 0.02 -0.01 -0.07 -0.01 0.25 -0.05 -0.00 0.19 -0.09 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.03 0.02 45 1 0.24 0.08 0.15 0.07 -0.34 -0.01 -0.02 -0.07 0.02 46 1 -0.04 0.02 0.27 0.06 -0.33 -0.01 0.00 -0.06 0.01 47 1 -0.03 0.07 -0.37 0.03 -0.32 -0.04 -0.04 -0.11 0.01 48 1 -0.25 0.02 -0.27 0.01 -0.29 -0.03 -0.03 -0.09 0.00 43 44 45 A A A Frequencies -- 610.5135 626.6842 637.4440 Red. masses -- 5.5936 5.5994 3.6811 Frc consts -- 1.2284 1.2956 0.8813 IR Inten -- 5.1267 12.8819 14.4659 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.02 0.08 -0.05 0.01 0.11 -0.01 -0.01 -0.01 2 9 0.02 -0.05 -0.04 0.02 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 0.03 0.12 -0.01 0.03 -0.05 -0.04 -0.02 4 8 0.02 0.06 0.02 0.04 -0.00 -0.01 -0.00 0.05 0.02 5 7 -0.03 -0.04 -0.02 0.01 0.02 0.02 -0.05 -0.07 -0.06 6 7 0.04 0.02 -0.12 0.08 0.04 -0.13 -0.01 0.00 -0.00 7 7 0.03 0.06 0.06 -0.01 -0.02 -0.01 0.05 0.08 0.07 8 7 -0.03 -0.00 -0.03 0.01 0.01 0.01 -0.04 -0.02 -0.04 9 7 0.04 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 0.00 10 6 0.02 -0.12 -0.05 0.01 0.04 -0.00 0.00 -0.10 -0.04 11 6 0.16 -0.03 0.08 0.13 0.05 0.01 0.03 -0.07 0.06 12 6 -0.01 -0.10 -0.14 0.00 0.02 0.01 -0.02 -0.10 -0.12 13 6 0.00 -0.08 -0.01 -0.12 0.02 -0.00 0.04 0.02 0.02 14 6 0.01 0.05 0.06 0.03 0.04 0.06 -0.01 0.01 0.02 15 6 0.11 0.02 -0.02 0.17 -0.21 -0.11 -0.00 0.09 0.04 16 6 -0.11 0.32 0.08 -0.09 -0.15 0.00 0.04 -0.02 -0.02 17 6 0.02 -0.01 0.01 -0.07 0.06 -0.04 0.02 0.11 0.07 18 6 -0.01 0.02 -0.06 -0.02 0.16 -0.03 0.01 -0.06 -0.01 19 6 -0.04 -0.02 0.00 -0.11 -0.07 0.03 0.05 -0.07 -0.04 20 6 0.01 0.05 0.02 -0.03 -0.06 -0.10 0.06 -0.12 0.02 21 6 0.02 0.06 0.04 -0.01 -0.02 -0.01 0.04 0.08 0.06 22 6 -0.05 -0.01 -0.08 -0.04 -0.05 -0.07 -0.01 0.02 -0.01 23 6 0.06 -0.26 -0.07 0.02 0.22 0.05 -0.08 0.25 0.06 24 6 -0.02 -0.01 0.02 -0.01 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.02 -0.00 -0.02 0.01 -0.00 0.01 -0.03 -0.01 -0.02 26 6 -0.04 -0.01 0.03 -0.05 -0.06 0.03 -0.01 0.02 0.01 27 6 -0.00 -0.01 0.03 -0.00 -0.03 0.02 0.00 0.01 0.00 28 6 -0.05 -0.01 0.00 -0.07 0.02 0.01 -0.00 -0.01 -0.00 29 6 -0.02 -0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 -0.01 30 6 0.00 -0.00 -0.01 0.01 -0.05 -0.01 -0.00 0.02 -0.00 31 6 0.02 0.01 -0.04 0.02 0.02 -0.05 -0.00 -0.00 -0.00 32 1 0.20 -0.01 0.13 0.17 0.05 0.05 0.04 -0.05 0.09 33 1 -0.01 -0.08 -0.28 0.00 0.00 0.08 -0.02 -0.06 -0.23 34 1 0.12 -0.09 -0.09 -0.05 -0.01 -0.02 0.08 -0.09 -0.08 35 1 -0.06 0.10 0.03 -0.00 -0.02 -0.01 -0.04 0.12 0.06 36 1 -0.07 0.26 0.17 -0.01 0.08 0.13 -0.03 0.13 0.03 37 1 -0.08 -0.04 -0.14 -0.01 0.03 0.06 -0.03 -0.05 -0.16 38 1 -0.15 0.02 0.07 0.04 -0.01 -0.09 -0.19 -0.00 0.04 39 1 0.02 0.05 0.04 0.00 -0.04 -0.02 0.04 -0.03 0.02 40 1 -0.05 -0.07 -0.03 -0.22 -0.18 -0.13 0.16 -0.32 -0.05 41 1 -0.06 0.40 0.10 -0.05 -0.40 -0.15 0.21 -0.51 -0.10 42 1 0.06 0.17 0.12 -0.04 -0.06 -0.04 0.12 0.21 0.17 43 1 0.03 -0.00 -0.15 0.11 -0.34 -0.18 -0.04 0.15 0.01 44 1 -0.03 -0.03 -0.05 0.01 0.00 0.01 -0.04 -0.03 -0.05 45 1 -0.03 -0.00 0.03 -0.08 0.08 0.04 0.01 -0.03 0.00 46 1 -0.00 0.00 0.03 -0.02 0.08 0.03 0.01 -0.03 0.00 47 1 -0.07 0.00 0.02 -0.12 0.15 0.05 0.01 -0.06 -0.01 48 1 -0.05 0.00 0.01 -0.08 0.14 0.03 0.01 -0.06 -0.01 46 47 48 A A A Frequencies -- 661.6684 668.0437 686.4829 Red. masses -- 7.5079 4.0923 4.3965 Frc consts -- 1.9366 1.0760 1.2207 IR Inten -- 0.3477 22.6558 9.9244 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 0.00 0.00 -0.01 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 -0.02 4 8 0.00 0.01 -0.01 0.02 0.04 -0.01 -0.03 -0.03 0.06 5 7 0.02 0.02 0.02 0.17 0.15 0.19 0.00 0.01 0.01 6 7 0.01 0.00 0.07 -0.01 0.03 -0.01 0.06 -0.19 -0.02 7 7 -0.01 -0.01 -0.01 -0.11 -0.06 -0.07 0.05 0.04 0.04 8 7 0.01 0.02 0.01 0.06 0.15 0.09 0.08 0.07 0.08 9 7 0.02 -0.00 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 -0.01 0.00 -0.06 -0.05 -0.08 -0.01 -0.01 11 6 -0.01 -0.01 0.00 0.03 -0.07 0.06 -0.05 0.06 -0.05 12 6 0.01 -0.00 0.00 0.04 -0.10 -0.05 -0.06 -0.01 -0.08 13 6 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.04 0.00 -0.00 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.02 0.00 0.04 0.01 0.04 0.03 -0.03 0.11 -0.04 16 6 -0.00 -0.01 -0.00 -0.02 0.04 0.01 0.06 0.03 -0.01 17 6 0.00 -0.00 0.00 0.01 0.04 0.02 0.06 0.01 0.02 18 6 0.01 -0.03 0.02 0.01 -0.08 -0.02 -0.05 0.29 0.05 19 6 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.02 -0.02 20 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.05 -0.01 0.06 21 6 -0.02 -0.01 -0.02 -0.14 -0.10 -0.15 -0.04 -0.05 -0.04 22 6 0.01 0.00 0.05 -0.01 0.01 -0.01 0.02 -0.06 0.01 23 6 0.00 -0.00 -0.00 -0.02 0.05 0.01 -0.03 -0.00 0.00 24 6 0.03 0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.04 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.05 -0.08 -0.07 26 6 -0.18 -0.06 0.29 0.01 0.03 -0.01 0.01 -0.10 -0.01 27 6 0.36 0.07 0.05 -0.03 0.01 0.00 0.02 -0.08 -0.01 28 6 -0.30 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.06 -0.25 -0.01 -0.02 0.01 -0.01 0.06 -0.00 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.09 -0.01 31 6 -0.14 -0.00 -0.28 0.01 -0.00 0.02 -0.01 0.01 -0.01 32 1 -0.03 -0.01 -0.01 0.03 -0.04 0.08 -0.01 0.01 -0.04 33 1 0.01 -0.02 0.01 0.09 -0.25 -0.07 -0.04 -0.03 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.13 -0.06 0.07 0.03 -0.01 35 1 -0.01 0.00 -0.01 -0.03 0.11 0.06 0.02 -0.08 -0.04 36 1 -0.01 -0.00 -0.01 -0.02 0.12 0.03 0.01 -0.07 -0.03 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.15 -0.00 0.04 0.11 38 1 -0.00 0.00 -0.00 -0.09 0.02 0.06 0.02 -0.03 0.03 39 1 0.00 -0.00 0.00 0.02 0.02 0.03 0.04 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.13 -0.03 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.10 -0.02 0.11 0.00 0.04 42 1 -0.05 -0.05 -0.05 -0.43 -0.34 -0.41 -0.11 -0.16 -0.13 43 1 -0.06 0.02 0.11 -0.03 0.16 0.00 0.09 -0.44 -0.03 44 1 -0.00 -0.00 -0.01 -0.09 -0.07 -0.11 -0.18 -0.22 -0.20 45 1 -0.10 -0.06 0.29 0.01 -0.02 -0.02 -0.02 0.07 0.01 46 1 0.33 0.05 0.09 -0.02 -0.02 -0.00 -0.00 0.05 -0.00 47 1 -0.26 -0.07 -0.06 0.03 -0.07 -0.00 -0.07 0.29 0.03 48 1 0.16 0.03 -0.25 -0.00 -0.07 0.01 -0.05 0.29 0.02 49 50 51 A A A Frequencies -- 691.9080 711.0686 717.8260 Red. masses -- 4.1042 4.7759 3.8835 Frc consts -- 1.1576 1.4227 1.1790 IR Inten -- 30.4601 14.9327 2.5634 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.01 0.02 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.01 3 9 -0.03 -0.01 -0.01 0.10 0.02 0.02 -0.00 0.00 0.00 4 8 -0.00 0.01 0.01 0.02 0.03 -0.08 0.01 0.04 -0.02 5 7 0.08 0.06 0.08 -0.02 -0.04 -0.03 0.01 -0.04 -0.00 6 7 0.02 -0.09 -0.01 -0.08 -0.13 0.06 0.04 -0.01 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.04 0.01 -0.02 0.03 0.01 8 7 -0.14 -0.12 -0.14 -0.00 0.03 0.01 -0.03 0.03 -0.01 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.00 10 6 -0.03 -0.03 -0.02 0.14 -0.03 0.03 0.01 -0.03 -0.02 11 6 -0.01 0.00 -0.00 0.13 -0.06 0.03 -0.00 -0.11 0.07 12 6 0.03 -0.06 -0.02 0.09 0.03 0.15 0.06 -0.11 -0.03 13 6 0.02 -0.03 -0.01 -0.01 -0.10 -0.00 -0.07 0.28 0.07 14 6 -0.00 0.00 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.02 15 6 -0.02 0.08 0.00 -0.07 0.16 0.19 0.02 0.08 -0.01 16 6 0.01 0.03 0.00 -0.08 0.05 0.03 0.04 -0.22 -0.05 17 6 0.02 0.02 0.01 -0.12 0.00 0.01 0.03 -0.08 -0.02 18 6 -0.02 0.12 0.02 -0.07 0.11 -0.02 0.01 0.03 0.00 19 6 0.02 -0.01 -0.01 -0.07 -0.04 0.00 -0.03 0.06 0.02 20 6 0.03 -0.02 0.02 -0.08 -0.04 -0.09 -0.02 0.12 0.03 21 6 0.03 0.07 0.04 0.00 0.01 -0.01 -0.00 0.03 -0.01 22 6 0.01 -0.03 0.00 0.02 -0.08 -0.04 0.01 -0.07 -0.01 23 6 -0.02 0.02 0.01 0.03 0.05 0.00 0.02 -0.11 -0.03 24 6 -0.00 0.02 0.00 -0.02 0.06 0.01 -0.01 0.05 0.00 25 6 0.12 0.18 0.14 -0.03 -0.00 -0.02 -0.03 0.02 -0.01 26 6 0.01 -0.04 -0.00 0.04 -0.05 -0.01 -0.00 -0.03 0.00 27 6 0.01 -0.04 -0.00 0.03 -0.07 0.01 -0.00 -0.04 -0.01 28 6 -0.01 0.03 0.00 0.02 0.06 -0.01 -0.02 0.03 0.01 29 6 -0.00 0.03 0.00 -0.00 0.05 0.01 -0.02 0.03 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.09 -0.01 0.01 -0.06 -0.00 31 6 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 0.02 -0.00 32 1 0.00 -0.00 0.00 0.04 -0.06 -0.04 0.04 -0.06 0.14 33 1 0.06 -0.16 -0.08 0.04 0.12 0.37 0.05 -0.11 0.05 34 1 0.06 -0.06 -0.01 -0.08 0.01 0.08 0.01 -0.17 -0.07 35 1 -0.01 0.00 -0.00 -0.11 -0.05 -0.14 -0.01 0.18 0.13 36 1 -0.01 0.02 0.01 -0.12 0.19 0.19 0.01 0.10 -0.04 37 1 -0.01 -0.00 -0.01 -0.12 -0.13 -0.20 0.02 -0.06 -0.20 38 1 0.02 0.02 0.06 -0.01 0.03 0.01 -0.08 0.02 0.02 39 1 0.02 0.04 0.02 -0.13 0.08 0.03 0.10 -0.35 -0.08 40 1 0.06 -0.04 0.01 -0.15 -0.14 -0.12 -0.10 0.36 0.09 41 1 0.05 -0.02 0.01 -0.16 -0.02 -0.07 0.02 -0.07 -0.02 42 1 0.09 0.20 0.14 0.00 0.02 -0.01 -0.03 0.06 -0.01 43 1 0.03 -0.14 -0.01 -0.08 0.33 0.03 -0.09 0.46 0.04 44 1 0.40 0.48 0.42 -0.06 -0.04 -0.05 -0.02 0.01 -0.03 45 1 -0.00 0.02 0.00 0.06 -0.04 -0.01 -0.01 -0.08 -0.00 46 1 0.00 0.02 -0.00 0.02 -0.04 0.01 -0.00 -0.05 -0.01 47 1 -0.03 0.12 0.01 0.01 0.18 -0.01 -0.03 0.08 0.02 48 1 -0.02 0.12 0.01 -0.03 0.19 0.02 -0.03 0.11 0.01 52 53 54 A A A Frequencies -- 725.7697 752.1227 761.6358 Red. masses -- 1.7580 7.3114 2.9410 Frc consts -- 0.5456 2.4369 1.0052 IR Inten -- 53.3363 4.1069 35.3414 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.00 2 9 -0.00 -0.01 0.01 -0.04 0.04 -0.21 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 0.18 0.04 0.01 -0.01 -0.00 -0.00 4 8 -0.00 -0.01 0.01 0.01 -0.01 0.04 -0.01 -0.01 0.01 5 7 -0.00 0.02 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.00 6 7 0.01 0.06 -0.01 0.02 0.02 -0.02 -0.02 0.04 0.01 7 7 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 8 7 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 6 -0.03 0.02 0.00 -0.02 -0.00 -0.02 0.00 -0.01 0.00 11 6 -0.03 0.02 -0.01 -0.08 0.04 -0.03 0.01 0.03 -0.02 12 6 -0.04 0.04 -0.02 0.00 -0.07 -0.06 0.03 -0.04 0.01 13 6 0.02 -0.05 -0.02 0.02 -0.03 0.18 -0.00 0.00 -0.01 14 6 -0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 15 6 0.01 -0.06 -0.05 -0.00 -0.03 -0.08 0.00 -0.03 0.01 16 6 -0.00 0.04 0.01 0.08 0.02 -0.03 -0.00 -0.00 0.00 17 6 0.02 0.02 -0.00 -0.32 -0.18 0.38 0.01 0.01 -0.02 18 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.17 -0.02 19 6 0.01 -0.01 -0.00 0.18 0.08 -0.14 -0.00 -0.00 0.00 20 6 0.02 -0.02 0.01 -0.16 -0.03 -0.01 0.00 0.00 -0.00 21 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 22 6 0.02 -0.11 -0.01 -0.00 -0.00 0.02 -0.03 0.13 0.01 23 6 -0.01 0.02 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.07 0.01 -0.00 0.01 0.00 -0.04 0.20 0.02 25 6 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 27 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 0.01 -0.06 -0.00 28 6 -0.02 0.05 0.01 -0.01 0.01 -0.00 -0.02 0.11 0.01 29 6 -0.01 0.05 0.00 0.00 0.01 -0.00 -0.02 0.11 0.01 30 6 0.02 -0.09 -0.01 0.00 -0.01 -0.00 0.04 -0.19 -0.02 31 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.05 0.01 32 1 -0.02 0.03 -0.00 -0.05 0.05 -0.00 -0.00 0.02 -0.04 33 1 -0.03 0.03 -0.06 0.02 -0.11 -0.10 0.03 -0.05 -0.00 34 1 -0.01 0.06 -0.00 0.04 -0.09 -0.05 0.04 -0.05 0.02 35 1 0.04 -0.00 0.03 0.05 0.02 0.07 -0.01 -0.05 -0.04 36 1 0.04 -0.08 -0.06 0.05 -0.11 -0.10 -0.01 0.00 0.04 37 1 0.04 0.05 0.08 0.06 0.08 0.13 -0.02 0.02 0.06 38 1 0.02 -0.01 -0.03 0.06 0.00 0.05 0.01 -0.01 0.02 39 1 0.00 0.08 0.01 -0.31 -0.14 0.41 0.01 -0.00 -0.02 40 1 0.04 -0.07 -0.00 0.25 0.07 -0.09 -0.00 0.00 0.01 41 1 0.02 0.03 0.02 0.07 0.05 -0.06 -0.01 -0.01 -0.00 42 1 0.01 -0.03 0.01 -0.02 0.03 -0.00 -0.01 0.03 -0.01 43 1 -0.17 0.88 0.11 -0.01 0.02 0.03 0.12 -0.63 -0.07 44 1 0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.01 45 1 0.02 -0.16 -0.01 -0.00 -0.03 -0.01 0.09 -0.42 -0.04 46 1 0.02 -0.11 -0.01 0.01 -0.03 -0.01 0.09 -0.43 -0.04 47 1 -0.02 0.08 0.01 -0.01 0.00 0.00 -0.00 0.04 0.00 48 1 -0.02 0.12 0.01 0.01 0.01 -0.00 -0.00 0.02 0.00 55 56 57 A A A Frequencies -- 769.1680 771.5127 783.3975 Red. masses -- 4.5277 2.9538 6.6948 Frc consts -- 1.5782 1.0359 2.4208 IR Inten -- 3.8883 14.9631 9.2139 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 -0.02 -0.01 0.01 -0.05 -0.06 -0.01 -0.01 2 9 -0.01 0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 4 8 0.02 0.05 -0.02 -0.04 -0.06 0.09 -0.00 -0.01 0.00 5 7 -0.02 0.14 0.03 0.02 0.01 0.02 0.00 -0.03 -0.01 6 7 -0.00 -0.01 0.01 -0.08 0.00 0.09 0.01 -0.01 0.11 7 7 0.04 -0.10 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.00 8 7 0.07 -0.09 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 9 7 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.19 0.05 -0.09 10 6 -0.04 0.03 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 11 6 0.09 -0.14 0.11 0.18 0.14 -0.09 -0.07 0.02 -0.02 12 6 -0.24 0.26 -0.15 -0.04 -0.06 -0.08 0.05 -0.04 0.04 13 6 -0.01 0.05 0.03 -0.02 0.07 0.02 0.00 -0.02 -0.01 14 6 0.02 -0.08 -0.05 0.04 0.06 0.01 -0.02 0.00 -0.01 15 6 0.02 0.05 0.10 0.01 -0.12 0.15 -0.03 -0.01 0.07 16 6 0.01 -0.03 -0.01 0.03 -0.03 -0.01 -0.00 0.01 0.00 17 6 -0.03 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.02 -0.03 -0.04 -0.04 0.01 -0.05 0.15 0.05 -0.07 19 6 0.02 0.02 -0.01 0.03 0.02 -0.00 0.00 -0.00 -0.00 20 6 -0.01 0.03 0.02 -0.01 0.04 0.02 0.00 -0.02 -0.00 21 6 -0.01 -0.06 0.07 -0.00 0.00 0.00 0.00 0.01 -0.01 22 6 0.00 0.05 -0.03 0.01 -0.02 -0.06 0.06 0.02 -0.11 23 6 0.01 -0.02 -0.01 0.00 -0.03 -0.00 -0.00 0.01 0.00 24 6 0.01 0.04 -0.01 0.00 -0.02 -0.00 0.19 0.04 -0.08 25 6 0.09 -0.07 0.03 -0.00 0.00 -0.00 -0.02 0.01 -0.00 26 6 0.00 -0.02 0.03 0.01 0.01 0.00 0.01 -0.03 0.31 27 6 -0.03 -0.01 -0.01 0.00 0.01 0.02 -0.22 -0.02 -0.19 28 6 -0.00 0.02 0.03 0.02 -0.01 -0.01 0.01 -0.02 0.23 29 6 -0.03 0.02 -0.01 0.00 -0.01 0.00 -0.17 -0.02 -0.16 30 6 -0.00 -0.04 0.00 -0.00 0.02 -0.00 -0.11 -0.02 0.05 31 6 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.14 0.03 -0.06 32 1 0.10 -0.17 0.10 0.09 -0.03 -0.26 -0.11 0.04 -0.05 33 1 -0.23 0.24 -0.14 -0.01 -0.10 -0.23 0.04 -0.04 0.03 34 1 -0.21 0.29 -0.13 0.07 -0.05 -0.04 0.04 -0.05 0.03 35 1 -0.07 0.06 -0.04 -0.09 -0.37 -0.35 0.02 -0.00 0.03 36 1 -0.05 0.13 0.03 -0.13 0.10 0.40 0.03 -0.09 -0.07 37 1 -0.04 -0.20 -0.35 -0.17 0.03 0.24 0.03 0.05 0.07 38 1 -0.03 0.03 -0.04 0.08 -0.03 0.07 0.01 -0.01 -0.01 39 1 0.02 -0.15 0.04 0.05 -0.18 -0.03 -0.02 0.08 0.02 40 1 0.02 0.07 0.00 0.05 0.08 0.04 0.01 -0.03 -0.01 41 1 0.07 -0.11 -0.03 0.04 -0.18 -0.04 -0.02 0.09 0.02 42 1 0.04 -0.18 0.03 -0.02 -0.00 -0.01 -0.00 0.04 -0.00 43 1 0.05 -0.21 -0.07 -0.04 0.21 -0.03 -0.03 0.01 -0.03 44 1 0.10 -0.03 0.08 0.01 0.01 0.01 -0.02 0.00 -0.01 45 1 -0.01 -0.08 0.02 0.03 0.03 0.01 -0.30 -0.06 0.29 46 1 -0.04 -0.10 0.01 -0.01 0.04 0.03 -0.43 -0.09 0.11 47 1 0.01 0.00 0.01 0.03 -0.00 -0.02 0.11 0.02 0.11 48 1 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.16 58 59 60 A A A Frequencies -- 822.9256 832.8415 841.2582 Red. masses -- 1.4292 1.4142 1.3807 Frc consts -- 0.5702 0.5780 0.5757 IR Inten -- 2.8990 79.4446 13.9245 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 -0.02 0.08 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.01 0.08 0.02 0.03 -0.13 -0.03 0.00 -0.00 -0.00 20 6 0.03 -0.10 -0.02 0.02 -0.06 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 23 6 -0.01 0.04 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.07 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.01 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.01 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.04 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 0.00 36 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.00 -0.00 -0.00 37 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 -0.00 0.00 39 1 -0.10 0.42 0.09 -0.03 0.11 0.03 -0.00 0.00 0.00 40 1 0.10 -0.46 -0.11 -0.17 0.82 0.20 -0.00 0.00 0.00 41 1 -0.14 0.68 0.17 -0.09 0.42 0.11 -0.00 0.00 0.00 42 1 -0.03 -0.02 -0.02 0.03 0.04 0.04 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.05 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.13 0.65 0.06 46 1 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.23 -0.02 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 0.63 0.06 48 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.23 -0.02 61 62 63 A A A Frequencies -- 842.7553 860.1029 878.1808 Red. masses -- 1.3896 1.5865 4.9996 Frc consts -- 0.5815 0.6915 2.2717 IR Inten -- 17.7786 32.6599 49.2149 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 -0.03 -0.01 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.02 0.00 0.05 -0.00 0.09 7 7 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.02 0.02 0.03 0.00 -0.00 -0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.00 0.08 16 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.15 0.04 -0.08 19 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.09 -0.11 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.00 0.02 0.00 0.35 0.08 -0.11 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.12 0.01 0.04 0.00 -0.02 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.05 0.00 -0.09 27 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.04 -0.00 0.12 28 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.12 -0.01 -0.10 29 6 0.00 0.00 0.00 0.02 -0.11 -0.01 -0.00 -0.01 0.16 30 6 0.00 0.00 -0.00 -0.01 0.07 0.01 0.03 0.00 -0.01 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.01 32 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.06 0.00 33 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.08 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.13 -0.18 37 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.06 0.03 0.01 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.03 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.02 -0.07 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.49 0.62 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.01 -0.04 -0.01 0.60 0.14 -0.30 44 1 0.05 0.06 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 0.00 0.00 -0.00 -0.02 0.09 0.01 0.04 0.01 -0.09 46 1 0.00 -0.00 0.00 -0.12 0.59 0.06 0.06 -0.01 0.11 47 1 -0.00 0.00 0.00 -0.02 0.11 0.01 -0.20 -0.06 -0.00 48 1 -0.00 -0.00 0.00 -0.15 0.73 0.07 -0.15 -0.06 0.15 64 65 66 A A A Frequencies -- 885.7117 919.4295 924.4620 Red. masses -- 1.3829 2.5709 4.9986 Frc consts -- 0.6392 1.2805 2.5170 IR Inten -- 6.8729 21.4988 3.3095 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.07 -0.01 -0.01 2 9 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.09 0.05 -0.14 0.02 0.01 -0.04 5 7 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.03 -0.12 0.00 -0.23 7 7 0.02 0.02 0.01 0.04 0.02 -0.06 0.01 0.01 -0.02 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.02 -0.02 -0.02 -0.00 11 6 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.03 -0.01 -0.01 12 6 -0.00 -0.00 0.01 -0.11 -0.06 0.20 -0.03 -0.01 0.04 13 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 -0.00 0.00 0.00 0.02 0.01 0.03 0.04 0.03 0.02 15 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.16 -0.04 0.08 19 6 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 21 6 0.01 0.02 0.01 0.03 0.00 -0.03 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.32 0.04 0.26 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.02 0.03 25 6 -0.09 -0.11 -0.10 -0.01 0.00 0.02 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.00 0.07 27 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.06 28 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.12 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 -0.00 0.00 0.00 0.05 -0.09 -0.02 0.02 -0.12 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.03 -0.47 -0.02 0.02 -0.12 34 1 0.02 0.01 0.02 0.40 0.26 0.54 0.10 0.07 0.13 35 1 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.06 -0.10 -0.13 36 1 0.00 0.00 -0.00 -0.03 0.09 0.11 -0.07 0.13 0.24 37 1 0.00 0.00 -0.00 -0.04 -0.03 -0.04 -0.10 -0.02 0.04 38 1 -0.00 0.00 -0.01 0.11 0.06 -0.12 0.01 0.01 -0.02 39 1 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.01 -0.03 0.00 40 1 -0.00 0.00 -0.00 0.08 0.02 0.03 0.01 0.00 0.00 41 1 0.00 0.00 0.00 0.07 0.05 0.02 0.00 0.04 0.01 42 1 -0.05 -0.07 -0.06 0.09 -0.03 -0.02 0.02 -0.01 -0.00 43 1 0.00 0.00 -0.00 -0.09 -0.01 -0.01 0.61 0.13 0.04 44 1 0.51 0.61 0.57 -0.09 -0.02 0.01 -0.02 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 46 1 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.07 47 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.15 0.03 0.01 48 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.10 0.03 -0.12 67 68 69 A A A Frequencies -- 957.0544 966.0323 967.0227 Red. masses -- 1.3725 5.5720 1.3081 Frc consts -- 0.7407 3.0637 0.7207 IR Inten -- 3.2756 24.9116 0.0699 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 0.02 0.00 -0.03 0.00 -0.00 0.00 5 7 0.00 -0.01 -0.01 -0.08 -0.01 0.10 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 7 7 0.01 -0.00 -0.00 -0.15 0.13 0.00 -0.00 0.00 0.00 8 7 -0.03 0.02 0.01 0.35 -0.19 -0.12 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.04 0.06 0.00 0.02 -0.05 0.01 -0.00 0.00 -0.00 11 6 0.01 -0.00 0.02 -0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 0.01 -0.02 -0.00 -0.02 -0.03 0.04 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 14 6 0.01 -0.03 -0.01 -0.00 0.04 0.02 0.00 -0.00 -0.00 15 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.00 0.00 0.00 16 6 -0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 17 6 0.03 -0.12 -0.03 0.01 -0.05 -0.01 -0.00 0.00 0.00 18 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 19 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 20 6 -0.01 0.07 0.04 -0.01 0.02 0.02 0.00 -0.00 -0.00 21 6 0.01 0.01 -0.02 -0.04 -0.12 0.17 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 23 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 25 6 -0.00 -0.01 0.01 -0.04 0.21 -0.19 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.11 0.01 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.12 -0.01 29 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 0.02 0.01 0.03 -0.00 -0.08 -0.06 -0.00 0.00 0.00 33 1 0.02 -0.04 -0.02 -0.03 0.02 -0.04 0.00 -0.00 0.00 34 1 0.02 -0.05 -0.02 0.10 -0.04 0.09 -0.00 -0.00 -0.00 35 1 -0.02 0.02 -0.01 0.00 -0.04 -0.01 -0.00 0.00 -0.00 36 1 -0.01 0.04 0.00 -0.01 -0.00 0.06 -0.00 0.00 0.00 37 1 -0.00 -0.06 -0.10 -0.02 0.05 0.11 -0.00 -0.00 -0.00 38 1 0.03 -0.01 -0.11 -0.10 -0.02 0.06 -0.00 -0.00 -0.00 39 1 -0.22 0.78 0.14 -0.11 0.29 0.03 0.00 -0.00 -0.00 40 1 -0.02 0.08 -0.01 -0.05 0.03 -0.03 0.00 -0.00 0.00 41 1 0.14 -0.47 -0.10 0.03 -0.15 -0.02 -0.00 0.00 0.00 42 1 0.02 -0.00 -0.02 -0.43 0.16 0.17 -0.00 0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 44 1 0.01 -0.02 0.00 -0.30 0.33 -0.04 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.13 -0.64 -0.06 46 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 47 1 0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.14 0.72 0.07 48 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.05 0.00 70 71 72 A A A Frequencies -- 980.7093 983.7742 986.5968 Red. masses -- 2.6485 1.3095 2.5343 Frc consts -- 1.5008 0.7467 1.4534 IR Inten -- 34.3641 0.1531 53.1758 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.02 0.01 -0.06 0.00 -0.00 0.00 0.03 -0.01 0.07 3 9 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.07 0.01 0.03 4 8 -0.01 -0.02 0.04 -0.00 -0.00 0.00 -0.03 -0.03 0.03 5 7 -0.01 -0.05 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.02 6 7 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.02 7 7 -0.03 0.03 0.01 0.00 0.00 -0.00 0.01 0.02 -0.03 8 7 0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.10 0.16 -0.02 0.00 0.00 0.00 -0.00 0.08 -0.01 11 6 0.05 0.07 0.07 0.00 0.00 0.00 0.03 0.08 0.04 12 6 0.05 -0.03 0.02 -0.00 -0.00 -0.00 -0.03 -0.05 0.02 13 6 -0.07 -0.07 0.01 0.00 0.00 -0.00 0.05 0.01 -0.04 14 6 0.01 -0.12 -0.05 -0.00 -0.00 -0.00 -0.01 -0.09 -0.05 15 6 0.04 -0.02 0.06 0.00 -0.00 0.00 0.03 -0.01 0.05 16 6 0.02 0.00 0.04 -0.00 0.00 -0.00 -0.03 0.00 -0.05 17 6 0.01 0.03 0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.00 18 6 -0.04 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 19 6 0.06 -0.01 0.10 -0.00 0.00 -0.00 -0.05 0.03 -0.15 20 6 0.02 0.02 -0.11 -0.00 -0.00 0.00 -0.00 -0.06 0.17 21 6 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 23 6 0.04 -0.00 0.03 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 24 6 -0.02 -0.00 0.01 -0.00 0.02 0.00 -0.02 -0.00 0.01 25 6 -0.02 0.04 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.02 -0.12 -0.01 -0.00 0.00 -0.00 28 6 0.02 0.00 0.01 0.00 -0.01 -0.00 0.02 0.00 0.01 29 6 0.00 0.00 -0.02 -0.02 0.10 0.01 0.00 0.00 -0.02 30 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 32 1 0.04 0.28 0.20 0.00 0.00 0.00 -0.01 0.34 0.17 33 1 0.07 -0.10 0.03 -0.00 -0.00 -0.00 -0.02 -0.03 -0.19 34 1 0.03 -0.15 -0.04 0.00 -0.00 0.00 0.15 -0.08 0.07 35 1 -0.04 0.15 0.05 0.00 0.00 0.00 0.00 0.13 0.08 36 1 0.02 0.06 -0.16 0.00 -0.00 -0.00 0.05 -0.03 -0.22 37 1 0.06 -0.21 -0.43 0.00 -0.00 -0.00 0.09 -0.11 -0.28 38 1 0.17 0.00 -0.23 0.00 -0.00 -0.00 0.12 0.00 -0.07 39 1 0.28 -0.21 0.18 -0.00 -0.00 -0.00 -0.22 -0.24 -0.31 40 1 0.25 -0.04 0.27 -0.00 0.00 -0.00 -0.27 0.02 -0.37 41 1 0.03 0.11 -0.10 -0.00 0.00 0.00 -0.04 0.06 0.21 42 1 -0.08 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 43 1 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 44 1 -0.04 0.05 -0.01 -0.00 0.00 0.00 -0.06 0.02 0.01 45 1 0.01 0.01 0.01 0.00 -0.02 -0.00 0.01 0.00 0.00 46 1 0.00 -0.00 -0.01 -0.14 0.72 0.07 0.00 -0.01 -0.01 47 1 0.03 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 48 1 0.01 0.01 -0.02 0.12 -0.63 -0.06 0.01 0.01 -0.02 73 74 75 A A A Frequencies -- 1008.0137 1028.7959 1034.3891 Red. masses -- 2.6610 2.6921 3.1166 Frc consts -- 1.5930 1.6788 1.9647 IR Inten -- 52.7051 86.2159 3.8050 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.02 -0.00 0.04 0.04 -0.08 -0.01 0.00 0.00 5 7 -0.00 0.04 0.04 0.03 -0.02 -0.02 -0.03 -0.00 0.02 6 7 -0.01 -0.00 -0.02 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.06 0.02 -0.08 -0.08 -0.02 0.10 0.09 0.04 -0.12 8 7 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 10 6 0.17 -0.10 0.03 -0.04 0.04 0.14 0.00 0.07 0.03 11 6 0.02 0.10 0.00 -0.04 -0.01 0.13 -0.02 -0.03 0.03 12 6 -0.12 -0.06 -0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.01 13 6 0.07 0.06 0.04 0.01 -0.02 0.01 0.02 -0.01 -0.00 14 6 -0.09 -0.03 -0.06 -0.05 0.03 -0.13 0.02 0.01 -0.01 15 6 0.04 0.01 0.06 0.09 0.02 0.14 -0.01 0.00 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.00 -0.03 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 18 6 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 0.00 19 6 -0.05 -0.04 0.10 0.00 0.00 -0.01 -0.01 -0.00 0.01 20 6 -0.03 0.03 -0.13 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 21 6 -0.02 0.00 0.02 0.06 -0.00 -0.05 -0.06 0.01 0.05 22 6 -0.00 -0.00 0.01 -0.03 -0.01 0.03 -0.00 -0.00 0.03 23 6 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.04 0.01 -0.02 25 6 0.02 -0.02 0.02 -0.02 0.03 -0.01 0.02 -0.03 0.01 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 0.16 27 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.00 -0.15 28 6 0.02 0.00 0.01 -0.00 -0.00 -0.01 -0.11 -0.01 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 0.19 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 32 1 -0.04 0.39 0.13 -0.00 -0.32 -0.03 -0.05 -0.12 -0.06 33 1 -0.13 0.11 -0.29 0.02 -0.12 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.04 0.16 -0.01 0.00 -0.02 0.08 -0.18 -0.06 35 1 0.13 0.08 0.18 0.15 -0.37 -0.19 -0.01 -0.09 -0.10 36 1 0.11 -0.27 -0.41 0.05 -0.43 -0.18 -0.02 0.01 0.09 37 1 0.17 0.12 0.07 -0.01 0.20 0.43 -0.05 -0.01 0.04 38 1 -0.11 -0.02 0.16 0.01 0.03 -0.07 0.05 0.01 -0.07 39 1 0.01 0.18 0.09 0.01 -0.05 -0.03 0.01 -0.05 -0.01 40 1 -0.01 -0.02 0.15 0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.02 -0.14 -0.06 -0.01 0.01 -0.01 0.01 -0.01 42 1 0.00 -0.01 0.02 0.09 -0.01 -0.05 -0.13 0.05 0.06 43 1 0.02 0.00 -0.01 -0.14 -0.05 0.12 -0.11 -0.04 0.12 44 1 -0.09 0.00 0.06 0.12 -0.02 -0.09 -0.15 0.03 0.10 45 1 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.33 0.05 0.19 46 1 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.07 0.06 -0.39 47 1 0.02 0.01 0.01 -0.00 0.00 -0.01 0.04 0.04 -0.39 48 1 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.33 0.04 0.22 76 77 78 A A A Frequencies -- 1037.0035 1066.4570 1069.2763 Red. masses -- 3.1281 2.8936 2.4507 Frc consts -- 1.9820 1.9390 1.6509 IR Inten -- 38.9254 60.2237 55.2690 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.00 -0.01 0.01 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.05 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.00 6 7 -0.02 -0.00 0.02 -0.03 -0.00 -0.04 0.04 -0.01 0.17 7 7 -0.14 -0.06 0.20 -0.05 -0.01 0.06 -0.02 0.00 0.02 8 7 0.02 0.01 -0.03 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.11 -0.07 0.08 0.15 0.02 -0.01 0.10 0.12 11 6 0.04 0.07 -0.05 -0.04 -0.05 0.00 0.04 -0.05 0.01 12 6 -0.04 0.05 0.03 -0.10 -0.06 -0.01 -0.03 -0.04 -0.04 13 6 -0.02 0.03 0.00 0.15 0.01 0.00 0.06 -0.01 0.01 14 6 -0.02 -0.03 0.02 0.08 -0.01 0.03 -0.02 0.01 0.00 15 6 -0.00 -0.01 -0.01 -0.07 0.00 -0.07 -0.03 0.02 -0.13 16 6 0.00 -0.01 0.01 0.00 0.02 -0.06 0.00 0.01 -0.02 17 6 0.00 -0.02 0.00 -0.02 -0.00 0.04 -0.00 0.01 -0.00 18 6 -0.02 -0.00 0.00 0.08 0.01 -0.00 -0.08 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.10 -0.04 0.08 -0.03 -0.01 0.02 20 6 0.01 0.00 0.01 -0.02 0.02 -0.09 -0.02 0.00 -0.04 21 6 0.12 -0.01 -0.10 0.08 -0.01 -0.07 0.02 0.00 -0.02 22 6 0.01 -0.00 0.01 0.03 0.00 0.02 -0.02 0.00 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 -0.00 0.00 0.07 0.02 -0.03 -0.09 -0.02 0.04 25 6 -0.04 0.05 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.03 -0.00 0.11 -0.01 0.00 -0.03 0.01 -0.00 0.03 27 6 -0.06 -0.00 -0.09 0.02 0.00 0.03 -0.03 -0.00 -0.04 28 6 -0.05 -0.00 -0.08 -0.03 -0.01 -0.00 0.03 0.01 0.01 29 6 0.04 -0.00 0.09 -0.02 -0.01 0.03 0.03 0.01 -0.04 30 6 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.32 0.09 -0.18 -0.04 -0.11 0.28 -0.19 0.13 33 1 -0.04 0.07 -0.02 -0.11 0.07 -0.31 -0.02 -0.07 -0.14 34 1 -0.08 0.30 0.14 0.23 -0.12 0.07 0.07 -0.11 -0.04 35 1 -0.01 0.18 0.15 -0.12 -0.01 -0.14 0.05 -0.01 0.05 36 1 0.03 0.06 -0.11 -0.08 0.24 0.30 0.02 -0.06 -0.04 37 1 0.08 -0.04 -0.17 -0.12 -0.15 -0.16 0.03 0.05 0.09 38 1 -0.07 -0.02 0.12 0.11 0.00 -0.15 0.08 0.02 -0.14 39 1 -0.02 0.08 0.03 -0.09 -0.08 -0.07 -0.02 -0.05 -0.05 40 1 0.01 0.01 0.00 -0.08 -0.05 0.11 -0.03 -0.01 0.02 41 1 0.03 -0.01 -0.00 0.14 0.08 -0.14 -0.04 0.01 -0.03 42 1 0.25 -0.10 -0.11 0.19 -0.07 -0.07 0.03 0.00 -0.02 43 1 0.06 0.02 -0.03 -0.23 -0.07 0.24 0.51 0.15 -0.51 44 1 0.26 -0.04 -0.17 0.07 -0.00 -0.06 0.03 -0.01 -0.02 45 1 0.24 0.04 0.13 -0.15 -0.03 -0.05 0.22 0.04 0.06 46 1 0.05 0.04 -0.25 -0.03 -0.02 0.12 0.01 0.01 -0.11 47 1 0.06 0.03 -0.24 -0.07 -0.02 0.05 0.06 0.01 -0.02 48 1 0.22 0.03 0.11 -0.10 -0.02 0.02 0.14 0.03 -0.03 79 80 81 A A A Frequencies -- 1110.6221 1125.5844 1130.4001 Red. masses -- 2.0134 1.7287 2.7716 Frc consts -- 1.4632 1.2904 2.0866 IR Inten -- 28.1509 24.4927 82.2210 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.01 -0.01 0.04 0.01 -0.01 0.03 0.01 -0.00 0.03 3 9 0.03 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.03 0.02 0.01 -0.02 0.04 0.03 -0.07 5 7 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 -0.04 6 7 0.08 0.02 -0.01 -0.07 -0.01 0.01 -0.02 -0.01 0.03 7 7 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 8 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.03 -0.02 -0.12 -0.07 0.01 0.05 -0.03 -0.12 0.13 11 6 -0.06 -0.02 0.02 0.11 -0.02 -0.06 -0.07 0.18 0.13 12 6 0.03 0.03 0.04 0.03 0.01 -0.01 0.03 -0.00 -0.04 13 6 0.02 0.02 -0.07 0.01 0.01 -0.03 0.01 0.02 0.01 14 6 0.01 0.02 -0.01 -0.07 0.01 0.03 0.11 -0.07 -0.09 15 6 0.07 0.00 0.08 -0.03 0.00 -0.02 -0.05 -0.04 -0.10 16 6 -0.00 0.02 -0.07 -0.01 0.01 -0.05 -0.01 0.01 -0.05 17 6 -0.06 -0.02 0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 18 6 -0.03 -0.01 0.02 0.00 0.00 -0.03 0.02 0.01 0.01 19 6 -0.06 -0.03 0.06 -0.03 -0.01 0.02 -0.02 -0.01 0.00 20 6 0.05 0.01 -0.02 0.03 0.01 -0.01 -0.00 0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.03 0.00 0.02 -0.06 0.01 0.04 22 6 -0.05 -0.01 -0.03 0.05 0.01 0.02 0.01 0.00 -0.00 23 6 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.05 -0.01 0.04 0.01 0.01 -0.04 0.03 0.01 -0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 0.00 26 6 0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 0.00 -0.01 27 6 -0.02 -0.00 -0.02 0.03 0.00 0.01 -0.00 -0.00 0.00 28 6 0.01 0.00 0.01 0.02 0.00 -0.00 -0.02 -0.00 -0.00 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.04 0.00 0.00 0.00 30 6 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.21 -0.05 -0.12 0.34 -0.05 0.11 0.02 0.21 0.23 33 1 0.02 0.04 0.07 0.07 -0.15 0.01 0.11 -0.28 0.01 34 1 -0.04 0.02 0.02 -0.09 0.07 -0.02 -0.16 0.24 0.02 35 1 -0.01 -0.10 -0.10 0.10 0.13 0.24 -0.14 -0.14 -0.33 36 1 -0.01 -0.04 0.06 0.06 -0.10 -0.21 -0.06 0.17 0.19 37 1 -0.06 0.02 0.06 0.14 0.10 0.07 -0.14 -0.22 -0.24 38 1 -0.01 -0.01 0.05 0.06 0.02 -0.07 -0.13 0.00 0.18 39 1 -0.23 -0.04 -0.12 -0.18 -0.04 -0.13 -0.07 0.02 -0.05 40 1 0.15 -0.03 0.25 0.16 -0.02 0.21 0.19 -0.01 0.20 41 1 0.66 0.20 -0.18 0.43 0.13 -0.12 0.14 0.05 -0.06 42 1 0.01 -0.00 0.00 -0.07 0.04 0.02 -0.18 0.10 0.04 43 1 0.21 0.07 -0.24 -0.22 -0.08 0.25 0.03 0.03 -0.02 44 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.04 -0.03 -0.01 45 1 0.13 0.03 0.01 -0.19 -0.04 0.01 0.02 0.01 -0.01 46 1 -0.00 0.00 -0.05 0.09 0.02 -0.07 -0.07 -0.02 0.10 47 1 -0.01 -0.01 0.04 0.10 0.03 -0.12 -0.06 -0.02 0.05 48 1 0.10 0.02 -0.03 -0.19 -0.04 0.02 0.04 0.01 0.01 82 83 84 A A A Frequencies -- 1141.5422 1157.8778 1169.2751 Red. masses -- 1.3817 1.6696 2.0773 Frc consts -- 1.0608 1.3188 1.6733 IR Inten -- 12.8879 58.8733 21.7591 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.03 -0.01 0.06 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.06 0.01 0.02 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 5 7 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.04 0.09 6 7 -0.04 -0.01 -0.02 0.02 0.00 -0.01 -0.05 -0.01 0.04 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.02 8 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.01 0.02 0.00 0.01 0.02 0.04 -0.01 -0.08 11 6 0.05 -0.01 -0.03 -0.00 -0.02 -0.04 0.05 0.01 0.12 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 0.01 13 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.02 -0.10 -0.01 -0.02 14 6 -0.03 0.00 0.02 -0.01 -0.00 0.03 0.00 0.03 -0.08 15 6 -0.01 0.00 0.01 0.02 0.00 0.03 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.00 -0.07 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.00 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.08 0.00 -0.08 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.05 -0.02 -0.00 -0.01 24 6 0.05 0.01 0.03 -0.01 -0.00 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.04 0.01 0.03 26 6 0.04 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.09 -0.01 0.01 -0.09 0.02 -0.09 0.25 -0.01 0.28 33 1 0.01 -0.04 -0.01 -0.02 0.05 -0.01 -0.16 0.43 0.12 34 1 -0.02 0.01 -0.00 0.02 -0.07 -0.02 0.16 -0.35 -0.11 35 1 0.04 0.06 0.11 -0.01 0.06 0.05 0.08 -0.20 -0.14 36 1 0.02 -0.03 -0.08 0.00 0.03 -0.00 0.00 -0.15 -0.01 37 1 0.06 0.04 0.02 0.01 -0.00 -0.02 -0.03 0.07 0.15 38 1 0.03 0.01 -0.04 -0.00 -0.00 -0.04 -0.11 -0.02 0.14 39 1 -0.03 -0.01 -0.02 0.35 0.03 0.31 0.00 0.01 0.01 40 1 0.03 -0.00 0.03 0.55 0.00 0.46 0.23 0.01 0.16 41 1 0.06 0.02 -0.01 -0.36 -0.10 0.08 0.17 0.04 -0.00 42 1 -0.01 0.01 0.01 0.10 -0.08 0.01 0.15 -0.04 -0.08 43 1 -0.06 -0.02 0.06 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.01 -0.01 -0.01 0.04 -0.00 -0.03 -0.23 0.08 0.13 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.03 -0.01 -0.01 46 1 -0.37 -0.12 0.43 0.02 0.01 -0.03 -0.05 -0.02 0.09 47 1 -0.31 -0.09 0.31 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.48 0.10 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1171.7430 1198.7024 1201.7273 Red. masses -- 1.7092 1.2505 2.1762 Frc consts -- 1.3827 1.0587 1.8516 IR Inten -- 46.8786 33.0972 29.0574 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.03 5 7 -0.05 0.05 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.04 6 7 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.03 7 7 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 8 7 -0.07 0.02 0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.01 10 6 0.00 -0.00 0.00 0.02 -0.00 0.04 0.07 -0.00 0.18 11 6 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.05 0.02 -0.09 12 6 0.02 -0.04 0.02 -0.01 -0.00 -0.01 -0.03 -0.02 -0.06 13 6 -0.02 -0.00 -0.00 -0.03 -0.01 0.01 -0.11 -0.04 0.03 14 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.05 15 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.05 16 6 0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.07 17 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.07 18 6 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.01 19 6 0.01 0.00 0.00 0.01 0.00 -0.00 0.06 0.02 -0.02 20 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.03 -0.00 0.03 21 6 -0.03 -0.07 0.10 0.01 0.00 -0.01 0.03 0.01 -0.03 22 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 23 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 25 6 0.07 0.07 -0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.01 26 6 0.00 0.00 -0.00 0.04 0.01 0.02 -0.02 -0.00 -0.01 27 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.00 0.01 28 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.04 0.01 0.00 -0.01 29 6 0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.01 0.00 0.01 30 6 -0.00 -0.00 0.00 0.08 0.02 -0.03 -0.03 -0.01 0.02 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 32 1 0.04 0.01 0.05 -0.02 -0.00 -0.04 -0.20 -0.03 -0.25 33 1 0.00 0.02 0.03 -0.03 0.06 0.01 -0.12 0.21 0.04 34 1 0.08 -0.16 -0.02 0.03 -0.05 -0.03 0.10 -0.19 -0.10 35 1 0.01 -0.03 -0.03 -0.02 0.04 0.02 -0.09 0.19 0.10 36 1 -0.00 -0.02 0.00 -0.00 0.03 0.00 -0.01 0.17 0.01 37 1 -0.01 0.00 0.01 0.01 -0.02 -0.03 0.02 -0.09 -0.15 38 1 -0.03 -0.01 0.03 -0.01 0.00 0.02 -0.02 0.00 0.04 39 1 -0.05 -0.00 -0.05 -0.07 -0.00 -0.08 -0.30 -0.01 -0.35 40 1 -0.02 0.00 -0.03 0.06 0.00 0.03 0.24 0.01 0.14 41 1 0.09 0.02 -0.01 0.08 0.02 -0.01 0.31 0.08 -0.05 42 1 0.55 -0.54 0.10 0.02 -0.01 -0.01 0.06 -0.01 -0.03 43 1 -0.00 -0.00 0.01 -0.07 -0.02 0.06 0.08 0.03 -0.09 44 1 0.41 -0.04 -0.33 -0.02 0.01 0.01 -0.07 0.02 0.04 45 1 -0.01 -0.00 -0.00 0.42 0.08 0.06 -0.17 -0.03 -0.03 46 1 -0.01 -0.00 0.01 0.18 0.07 -0.32 -0.04 -0.02 0.08 47 1 -0.00 0.00 -0.00 -0.33 -0.11 0.49 0.14 0.05 -0.20 48 1 0.00 0.00 0.00 -0.47 -0.09 -0.07 0.18 0.03 0.03 88 89 90 A A A Frequencies -- 1228.7320 1233.1890 1241.0283 Red. masses -- 1.7238 2.2267 2.3014 Frc consts -- 1.5334 1.9952 2.0883 IR Inten -- 56.9166 14.3720 6.5302 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 -0.01 0.02 0.00 0.00 -0.00 -0.03 -0.01 0.02 5 7 0.05 -0.02 -0.03 -0.03 0.04 -0.02 -0.00 0.10 -0.10 6 7 -0.03 -0.00 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.01 7 7 -0.04 0.05 -0.02 0.02 -0.05 0.03 0.02 -0.08 0.07 8 7 -0.02 -0.04 0.07 0.02 0.03 -0.05 0.04 0.02 -0.05 9 7 0.01 0.00 -0.00 0.04 0.01 -0.02 -0.03 -0.01 0.01 10 6 0.08 0.04 -0.04 -0.03 -0.01 0.01 0.09 0.06 -0.05 11 6 0.03 -0.05 0.03 0.04 0.01 -0.01 0.01 -0.06 0.04 12 6 -0.04 -0.01 0.01 0.03 -0.01 0.00 0.02 -0.09 0.02 13 6 -0.07 -0.01 0.01 0.01 0.00 -0.00 -0.05 -0.02 0.03 14 6 -0.01 0.03 -0.02 -0.02 -0.01 0.00 0.01 0.03 -0.03 15 6 -0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.01 0.01 -0.03 16 6 -0.03 -0.02 0.04 0.01 0.00 -0.01 -0.05 -0.03 0.07 17 6 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.02 18 6 0.01 -0.00 0.04 0.01 -0.01 0.08 0.00 0.00 -0.01 19 6 0.03 0.01 -0.02 -0.01 -0.00 0.00 0.02 0.01 -0.02 20 6 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 21 6 -0.00 -0.00 0.01 -0.02 0.01 0.01 -0.08 0.01 0.05 22 6 -0.04 -0.01 0.03 -0.11 -0.03 0.08 0.02 0.01 -0.02 23 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.03 24 6 0.07 0.02 -0.02 0.16 0.04 -0.05 -0.03 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 0.02 26 6 0.01 0.00 -0.01 0.03 0.01 -0.04 -0.02 -0.01 0.03 27 6 0.02 0.01 -0.01 0.07 0.02 -0.02 -0.03 -0.01 0.00 28 6 -0.03 -0.01 -0.00 -0.07 -0.01 -0.00 0.02 0.01 -0.01 29 6 -0.02 -0.01 0.02 -0.05 -0.02 0.06 0.02 0.01 -0.01 30 6 -0.02 -0.01 0.01 -0.09 -0.02 0.05 0.07 0.02 -0.03 31 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 32 1 -0.08 0.13 0.04 0.03 -0.01 -0.02 -0.13 0.20 0.08 33 1 -0.02 -0.02 -0.07 0.05 -0.08 -0.01 0.09 -0.25 -0.13 34 1 0.02 0.19 0.13 -0.03 -0.00 -0.01 -0.03 0.32 0.20 35 1 0.06 -0.08 -0.03 0.02 0.03 0.05 0.05 -0.11 -0.07 36 1 -0.00 -0.08 0.02 0.01 -0.01 -0.04 -0.01 -0.07 0.06 37 1 -0.00 0.06 0.10 0.04 0.02 -0.00 -0.03 0.05 0.10 38 1 0.10 0.01 -0.12 -0.00 0.00 -0.00 0.13 0.02 -0.15 39 1 -0.08 0.00 -0.10 0.02 -0.00 0.03 -0.20 -0.00 -0.24 40 1 0.18 0.01 0.13 -0.04 -0.00 -0.03 0.25 0.01 0.19 41 1 0.05 0.01 0.02 -0.01 -0.00 -0.00 -0.03 -0.01 0.03 42 1 -0.41 0.31 0.02 0.25 -0.22 0.01 0.17 -0.19 0.05 43 1 0.22 0.06 -0.19 0.51 0.15 -0.42 -0.08 -0.03 0.06 44 1 0.50 -0.17 -0.27 -0.36 0.12 0.20 -0.38 0.11 0.22 45 1 -0.04 -0.01 -0.02 -0.04 -0.00 -0.06 -0.10 -0.02 0.02 46 1 0.04 0.01 -0.02 0.12 0.03 -0.08 -0.09 -0.03 0.09 47 1 -0.05 -0.01 0.03 -0.13 -0.03 0.06 0.03 0.01 -0.00 48 1 -0.11 -0.02 0.02 -0.24 -0.05 0.05 0.01 0.00 -0.02 91 92 93 A A A Frequencies -- 1244.8285 1264.9984 1307.1178 Red. masses -- 2.4788 1.8417 4.9351 Frc consts -- 2.2631 1.7364 4.9680 IR Inten -- 15.0984 16.5846 102.8491 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.02 -0.02 0.09 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.15 -0.03 -0.03 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 5 7 -0.00 -0.02 0.02 0.01 0.04 -0.03 -0.00 0.01 0.00 6 7 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.00 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 9 7 -0.09 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.02 0.02 0.09 0.03 0.08 0.02 -0.01 0.07 11 6 0.01 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.02 12 6 -0.00 0.02 -0.00 -0.01 -0.05 -0.02 0.00 0.01 0.00 13 6 0.01 0.00 -0.01 -0.12 0.00 -0.12 -0.09 0.00 -0.09 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 15 6 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.01 16 6 0.01 0.01 -0.02 0.04 0.03 -0.07 -0.10 0.04 -0.24 17 6 -0.00 -0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.06 0.13 18 6 -0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.15 0.02 0.04 21 6 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.01 22 6 -0.05 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.02 -0.02 0.07 0.37 0.08 -0.00 24 6 0.07 0.02 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.02 26 6 -0.05 -0.02 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.07 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.04 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.26 0.06 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.05 -0.05 -0.11 0.14 -0.00 -0.08 0.18 0.04 33 1 -0.01 0.05 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.05 34 1 0.00 -0.07 -0.05 0.04 0.06 0.05 -0.01 -0.10 -0.06 35 1 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.01 36 1 0.01 0.02 -0.03 -0.01 0.00 0.03 -0.00 -0.01 0.03 37 1 0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.02 38 1 -0.03 -0.00 0.03 0.01 -0.00 -0.08 0.00 0.01 0.00 39 1 0.05 0.00 0.06 0.51 0.00 0.56 -0.40 -0.08 -0.10 40 1 -0.06 -0.00 -0.05 -0.23 0.01 -0.25 0.17 0.01 0.12 41 1 0.02 0.00 -0.01 0.42 0.10 -0.07 -0.53 -0.18 0.26 42 1 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.00 43 1 0.27 0.08 -0.22 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.05 -0.01 -0.03 -0.02 -0.00 0.02 0.04 -0.03 0.00 45 1 -0.57 -0.12 0.04 0.01 0.00 0.00 0.01 0.00 0.00 46 1 -0.36 -0.11 0.37 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 -0.04 -0.01 0.08 0.01 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.27 -0.05 -0.03 0.02 0.00 -0.00 -0.01 -0.00 -0.00 94 95 96 A A A Frequencies -- 1312.2524 1317.2418 1328.1288 Red. masses -- 3.2981 1.5759 1.6925 Frc consts -- 3.3462 1.6110 1.7590 IR Inten -- 44.6619 5.4039 17.2582 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 5 7 -0.07 0.16 -0.09 0.01 -0.00 0.00 -0.03 -0.05 0.07 6 7 0.00 -0.00 0.00 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 -0.11 0.11 -0.02 0.01 -0.01 0.00 -0.03 0.06 -0.04 8 7 0.13 0.00 -0.12 -0.01 -0.00 0.01 0.02 0.03 -0.05 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.08 -0.04 0.05 11 6 -0.02 0.04 0.01 -0.02 -0.01 -0.00 0.03 -0.11 -0.04 12 6 0.04 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.03 -0.03 13 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.04 14 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 15 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 16 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 18 6 -0.02 -0.00 -0.01 -0.09 -0.01 -0.08 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 21 6 -0.03 0.01 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.02 24 6 0.00 0.00 -0.02 -0.02 0.01 -0.14 -0.00 -0.00 -0.00 25 6 -0.01 -0.19 0.21 0.00 0.01 -0.01 0.01 -0.05 0.04 26 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 27 6 0.01 0.00 -0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.02 0.00 0.02 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 0.01 -0.00 0.07 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 32 1 0.13 -0.22 -0.03 -0.03 0.00 -0.01 -0.29 0.78 0.25 33 1 -0.02 0.14 -0.02 -0.01 0.02 0.01 0.03 -0.07 0.08 34 1 0.18 -0.42 -0.07 -0.00 0.03 0.01 -0.06 0.03 -0.05 35 1 -0.02 0.01 0.00 -0.02 -0.00 -0.02 0.06 -0.06 -0.05 36 1 0.01 0.01 -0.05 0.00 0.00 0.00 -0.05 -0.05 0.18 37 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 -0.09 0.05 0.16 38 1 -0.05 -0.01 0.07 0.00 0.00 -0.01 0.11 0.03 -0.12 39 1 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.05 40 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.03 0.02 -0.03 42 1 0.11 -0.10 0.01 -0.02 0.01 -0.00 0.16 -0.12 -0.01 43 1 0.00 0.00 0.01 -0.01 -0.01 0.07 0.01 -0.01 -0.00 44 1 0.55 -0.39 -0.05 -0.03 0.03 0.00 0.07 -0.07 0.02 45 1 0.06 0.01 0.01 0.52 0.10 0.06 0.01 0.00 0.00 46 1 -0.03 -0.01 0.06 -0.28 -0.10 0.45 -0.01 -0.00 0.01 47 1 0.02 0.01 -0.03 0.19 0.06 -0.29 0.01 0.00 -0.01 48 1 -0.06 -0.01 -0.00 -0.48 -0.09 -0.03 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1344.2725 1349.5051 1357.7484 Red. masses -- 1.7673 3.1409 1.6412 Frc consts -- 1.8816 3.3702 1.7826 IR Inten -- 12.6171 1.9372 18.0131 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 5 7 0.01 0.09 -0.06 0.00 0.05 -0.03 0.02 -0.07 0.08 6 7 0.02 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 0.00 7 7 0.02 -0.05 0.03 0.01 -0.02 0.02 -0.02 0.06 -0.04 8 7 -0.00 -0.05 0.06 -0.00 -0.03 0.03 -0.00 0.07 -0.08 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 10 6 -0.08 -0.02 0.01 -0.05 -0.01 0.00 0.01 0.02 -0.01 11 6 -0.02 -0.02 -0.03 0.03 0.00 0.00 -0.01 0.04 0.02 12 6 0.04 -0.12 -0.03 0.02 -0.05 -0.01 0.01 -0.07 -0.09 13 6 0.03 -0.01 0.02 0.02 -0.00 0.01 0.00 0.00 -0.02 14 6 0.02 0.02 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.01 15 6 0.02 -0.00 0.02 -0.02 -0.01 0.01 0.00 -0.00 -0.00 16 6 0.02 0.01 -0.02 0.01 0.01 -0.01 -0.00 0.00 -0.00 17 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 18 6 -0.06 -0.01 -0.04 0.20 0.02 0.15 0.00 0.00 0.00 19 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.05 0.05 22 6 -0.00 -0.00 0.03 -0.00 0.01 -0.09 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 24 6 0.02 0.01 -0.02 -0.04 -0.02 0.13 -0.00 -0.00 0.00 25 6 0.01 0.02 -0.03 0.01 0.01 -0.02 -0.00 -0.03 0.04 26 6 0.03 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.01 -0.02 0.00 -0.07 -0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.00 0.02 0.00 0.01 -0.08 0.00 0.00 -0.00 30 6 -0.03 -0.00 -0.05 0.10 0.00 0.19 0.00 -0.00 0.00 31 6 0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 32 1 0.06 0.19 0.19 0.02 0.08 0.05 0.09 -0.25 -0.08 33 1 -0.26 0.72 0.33 -0.13 0.36 0.15 -0.13 0.26 0.34 34 1 0.10 0.02 0.07 0.04 -0.02 0.02 -0.08 0.70 0.27 35 1 -0.02 -0.02 -0.06 0.03 -0.00 0.02 -0.03 -0.00 -0.00 36 1 0.00 -0.02 0.05 -0.01 -0.01 0.02 0.03 0.01 -0.07 37 1 -0.07 -0.01 0.03 0.01 0.01 0.02 0.02 -0.02 -0.07 38 1 0.08 0.02 -0.12 0.04 0.01 -0.06 0.12 0.02 -0.18 39 1 -0.04 -0.01 -0.04 -0.03 -0.00 -0.02 0.00 -0.01 0.02 40 1 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 -0.00 0.02 41 1 -0.06 -0.01 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 0.01 42 1 -0.15 0.14 -0.01 -0.07 0.07 -0.01 0.13 -0.15 0.06 43 1 0.01 0.00 0.02 -0.01 0.01 -0.09 -0.00 0.00 0.00 44 1 -0.03 0.04 -0.02 -0.01 0.01 -0.01 0.03 -0.04 0.02 45 1 -0.10 -0.02 0.00 0.23 0.05 -0.03 0.00 0.00 -0.00 46 1 0.03 0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 -0.00 47 1 -0.10 -0.03 0.15 0.32 0.11 -0.51 0.00 0.00 -0.00 48 1 0.11 0.02 0.04 -0.38 -0.06 -0.13 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1385.5653 1387.7397 1394.1228 Red. masses -- 2.7349 1.3655 2.8330 Frc consts -- 3.0935 1.5493 3.2442 IR Inten -- 24.1144 2.2727 18.5030 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 5 7 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 6 7 0.05 0.01 0.01 -0.01 -0.00 -0.01 -0.07 -0.01 -0.05 7 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 8 7 -0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.02 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.05 0.04 0.00 -0.00 -0.01 -0.01 0.03 0.04 0.02 11 6 -0.11 -0.02 -0.09 -0.00 0.02 0.02 -0.10 -0.04 -0.11 12 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 13 6 0.00 0.01 -0.07 0.00 0.01 -0.01 0.02 0.02 -0.10 14 6 0.05 -0.01 -0.03 0.01 -0.09 -0.12 0.04 0.05 0.04 15 6 0.03 -0.01 0.06 -0.00 -0.00 0.01 0.05 -0.01 0.08 16 6 -0.03 -0.01 0.04 -0.00 -0.00 0.01 -0.04 -0.02 0.05 17 6 0.02 -0.00 0.03 0.00 -0.00 0.01 0.03 -0.00 0.05 18 6 -0.12 -0.01 -0.08 0.03 0.01 0.02 0.12 0.02 0.08 19 6 0.01 -0.00 0.02 0.00 -0.00 0.01 0.03 -0.00 0.04 20 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.05 -0.02 0.03 21 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.02 0.02 22 6 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 23 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.02 -0.08 24 6 0.11 0.01 0.13 -0.03 -0.00 -0.04 -0.09 -0.01 -0.10 25 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 26 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.04 0.01 0.02 27 6 0.03 0.01 -0.09 -0.01 -0.00 0.03 -0.03 -0.01 0.07 28 6 0.01 0.01 -0.10 -0.00 -0.00 0.03 -0.02 -0.01 0.09 29 6 -0.09 -0.02 -0.03 0.03 0.00 0.01 0.09 0.02 0.02 30 6 0.06 -0.00 0.14 -0.02 0.00 -0.04 -0.04 0.00 -0.11 31 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.55 0.02 0.51 0.02 -0.06 -0.02 0.54 0.12 0.54 33 1 0.02 -0.08 -0.05 -0.01 0.03 0.01 0.01 -0.04 -0.04 34 1 -0.00 0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 35 1 -0.07 0.20 0.00 0.12 0.48 0.32 -0.14 -0.10 -0.19 36 1 -0.07 0.13 0.19 -0.26 0.29 0.39 0.09 -0.07 -0.05 37 1 -0.14 -0.00 0.24 0.04 0.12 0.54 -0.17 -0.08 -0.10 38 1 -0.08 -0.02 0.12 0.04 0.01 -0.06 -0.13 -0.03 0.19 39 1 0.02 -0.01 0.04 0.00 -0.00 0.01 0.02 -0.01 0.03 40 1 0.02 -0.00 0.03 0.00 -0.00 0.01 0.01 -0.01 0.03 41 1 0.01 -0.00 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.02 42 1 -0.02 -0.01 0.02 -0.01 0.00 0.01 -0.03 0.01 0.02 43 1 -0.05 -0.02 0.08 0.02 0.01 -0.03 0.08 0.02 -0.11 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.03 -0.01 -0.02 45 1 -0.18 -0.03 -0.05 0.06 0.01 0.01 0.15 0.03 0.03 46 1 0.02 0.01 -0.08 -0.01 -0.00 0.03 -0.01 -0.01 0.05 47 1 -0.08 -0.02 0.02 0.03 0.01 -0.01 0.09 0.02 -0.06 48 1 -0.06 -0.01 -0.03 0.02 0.00 0.01 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1395.2429 1403.7302 1433.7664 Red. masses -- 4.8650 3.9053 1.4318 Frc consts -- 5.5799 4.5339 1.7341 IR Inten -- 26.6655 31.8232 179.7241 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.10 -0.00 0.08 -0.01 -0.02 0.02 -0.03 0.01 0.01 6 7 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.15 0.11 0.01 -0.03 0.03 0.00 0.00 0.01 -0.01 8 7 0.04 -0.18 0.16 0.01 -0.02 0.02 0.00 -0.02 0.01 9 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.03 -0.01 -0.00 0.08 0.00 -0.06 -0.03 0.13 -0.01 11 6 -0.02 0.02 0.00 -0.11 0.01 -0.06 0.03 -0.03 -0.01 12 6 0.03 -0.02 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.03 13 6 0.01 0.03 -0.09 -0.07 -0.07 0.23 -0.00 -0.02 0.02 14 6 0.00 -0.01 -0.00 0.03 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.00 -0.00 0.00 0.04 -0.01 0.06 -0.01 -0.00 0.00 16 6 -0.04 -0.02 0.05 0.12 0.05 -0.11 0.04 0.01 0.00 17 6 0.03 -0.00 0.04 -0.10 0.01 -0.13 -0.03 -0.00 -0.01 18 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.09 0.01 -0.13 -0.03 -0.00 -0.02 20 6 -0.04 -0.02 0.03 0.15 0.05 -0.06 0.04 0.01 -0.01 21 6 -0.07 0.24 -0.20 -0.02 0.04 -0.03 0.01 0.02 -0.02 22 6 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 0.02 -0.07 -0.03 -0.06 0.20 -0.01 -0.01 0.01 24 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 25 6 0.25 -0.13 -0.08 0.04 -0.02 -0.01 0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.09 -0.09 0.03 0.59 -0.20 0.40 -0.08 0.09 -0.03 33 1 0.08 -0.24 0.18 0.05 -0.13 -0.14 0.00 -0.07 0.13 34 1 0.08 0.22 0.11 -0.08 0.08 0.02 0.07 0.24 0.14 35 1 -0.02 0.02 -0.00 -0.12 0.09 -0.07 0.11 -0.02 0.08 36 1 -0.00 0.02 -0.00 0.02 0.02 0.02 -0.06 0.04 0.09 37 1 -0.01 -0.00 0.02 -0.14 -0.05 0.08 0.09 0.04 -0.01 38 1 0.11 0.02 -0.17 0.13 0.03 -0.18 -0.52 -0.11 0.72 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.01 -0.01 0.03 0.04 0.01 -0.01 0.02 -0.00 0.03 41 1 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.06 -0.02 0.02 42 1 0.44 -0.14 -0.23 0.09 -0.04 -0.03 0.02 0.01 -0.02 43 1 0.00 0.00 -0.00 0.03 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.33 0.05 0.24 -0.07 0.01 0.05 0.04 -0.02 -0.01 45 1 -0.00 0.00 -0.00 0.03 0.00 0.00 0.01 0.00 0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1456.4798 1459.8143 1468.5331 Red. masses -- 1.3299 3.6803 2.9710 Frc consts -- 1.6622 4.6209 3.7750 IR Inten -- 20.0403 19.0033 17.6241 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.04 3 9 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.02 4 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 7 0.02 -0.00 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.02 6 7 -0.00 -0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 7 7 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.03 0.01 -0.00 0.01 -0.00 0.01 -0.02 0.05 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 12 6 -0.06 0.05 -0.04 0.01 -0.01 0.01 0.04 -0.02 0.03 13 6 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.03 -0.10 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 16 6 0.06 0.00 0.04 -0.02 -0.00 -0.01 0.18 0.00 0.15 17 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.13 -0.03 -0.01 18 6 -0.01 -0.00 0.00 -0.12 -0.02 0.01 -0.01 -0.00 -0.00 19 6 -0.06 -0.01 -0.01 0.01 0.00 0.00 -0.15 -0.03 0.00 20 6 0.06 0.01 0.01 -0.01 -0.00 -0.00 0.17 0.02 0.05 21 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 22 6 0.00 0.00 -0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 23 6 -0.01 0.01 -0.04 0.00 -0.00 0.01 -0.05 0.02 -0.14 24 6 0.00 0.00 0.00 0.06 0.01 0.04 0.00 0.00 0.00 25 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 26 6 0.01 0.00 -0.00 0.24 0.06 -0.08 0.01 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.19 -0.05 0.08 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.21 -0.05 0.07 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 0.21 0.05 -0.07 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 -0.01 0.07 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 32 1 -0.01 0.02 0.00 -0.03 -0.01 -0.02 -0.07 0.06 -0.03 33 1 0.01 -0.33 0.55 -0.00 0.05 -0.08 -0.01 0.26 -0.42 34 1 0.69 -0.13 0.14 -0.10 0.02 -0.02 -0.50 -0.03 -0.17 35 1 -0.02 0.02 -0.01 -0.01 0.01 -0.00 0.02 -0.02 0.00 36 1 0.01 -0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.04 0.01 37 1 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 38 1 0.07 0.01 -0.11 -0.02 -0.00 0.02 0.07 0.02 -0.10 39 1 0.01 -0.01 0.06 -0.00 0.00 -0.02 0.06 -0.03 0.20 40 1 0.03 -0.01 0.09 -0.01 0.00 -0.02 0.07 -0.05 0.25 41 1 -0.11 -0.04 0.06 0.03 0.01 -0.02 -0.33 -0.12 0.20 42 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 43 1 -0.01 -0.00 0.00 -0.10 -0.03 0.06 -0.00 -0.00 0.00 44 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.01 45 1 -0.03 -0.00 -0.01 -0.47 -0.08 -0.16 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.02 0.07 0.04 -0.32 0.00 0.00 -0.01 47 1 0.00 0.00 -0.02 0.04 0.04 -0.32 -0.00 0.00 -0.01 48 1 -0.03 -0.00 -0.01 -0.46 -0.08 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1472.2911 1481.1476 1492.0144 Red. masses -- 1.0401 1.1058 3.6517 Frc consts -- 1.3284 1.4293 4.7895 IR Inten -- 9.0656 4.4972 36.0581 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 5 7 -0.00 0.00 -0.00 0.03 -0.02 -0.01 0.27 -0.14 -0.11 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.13 0.08 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.06 -0.04 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.04 0.01 -0.02 0.03 -0.02 0.01 12 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 0.04 0.05 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 14 6 -0.02 -0.03 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.16 0.03 0.11 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.14 -0.07 -0.05 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.02 0.06 0.09 0.11 -0.03 0.08 -0.07 0.06 -0.02 33 1 0.00 -0.00 0.01 -0.02 0.04 -0.01 -0.17 0.42 -0.10 34 1 0.01 -0.01 -0.00 0.03 -0.06 -0.02 0.09 -0.30 -0.07 35 1 -0.14 -0.28 -0.25 0.53 -0.36 0.24 -0.18 0.12 -0.08 36 1 -0.01 0.62 -0.24 -0.21 -0.01 0.42 0.06 0.02 -0.14 37 1 0.54 0.26 0.16 0.33 0.05 -0.40 -0.09 -0.00 0.16 38 1 0.03 0.01 -0.04 0.04 0.01 -0.06 -0.19 -0.04 0.28 39 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 40 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.01 -0.03 0.02 0.08 -0.20 0.13 43 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 -0.00 -0.04 0.01 0.02 -0.33 0.08 0.21 45 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 1510.3783 1535.7354 1553.0210 Red. masses -- 3.7333 3.5998 4.1861 Frc consts -- 5.0178 5.0023 5.9486 IR Inten -- 1.9017 168.7384 101.6093 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.11 0.12 -0.03 6 7 -0.03 -0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.05 0.04 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.14 0.13 -0.02 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 13 6 -0.00 -0.00 0.00 0.20 0.04 0.03 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.09 0.02 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 16 6 0.00 0.00 -0.00 -0.10 -0.05 0.13 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.12 0.01 -0.16 0.00 -0.00 0.00 18 6 -0.13 -0.05 0.27 -0.00 -0.00 0.01 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.10 0.02 -0.15 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.10 -0.05 0.10 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.23 -0.24 0.04 22 6 0.09 0.04 -0.22 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.22 0.03 0.07 -0.00 -0.00 0.00 24 6 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.24 -0.12 -0.09 26 6 0.06 0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.10 0.03 -0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.05 0.02 -0.09 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.07 0.00 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 -0.14 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.02 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.02 0.05 0.02 0.04 -0.15 0.07 34 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.13 -0.07 0.03 35 1 0.04 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 36 1 -0.03 0.04 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.00 37 1 0.05 0.02 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 38 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 0.02 39 1 -0.01 -0.00 -0.01 0.44 0.02 0.37 -0.00 0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.01 0.27 -0.00 0.00 -0.01 41 1 -0.00 -0.00 -0.00 0.46 0.11 -0.03 -0.01 -0.00 -0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.47 0.34 0.07 43 1 -0.31 -0.07 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.47 0.12 0.30 45 1 -0.24 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.29 -0.10 0.40 -0.00 -0.00 0.01 0.00 0.00 -0.00 47 1 -0.25 -0.08 0.34 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 -0.36 -0.08 0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 1562.6870 1569.4573 1612.9786 Red. masses -- 6.3463 4.7930 7.2503 Frc consts -- 9.1309 6.9559 11.1138 IR Inten -- 4.8201 59.4721 0.0715 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.27 -0.07 0.13 -0.17 -0.04 0.08 -0.07 -0.02 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 10 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 11 6 -0.07 -0.02 -0.01 -0.06 -0.01 -0.01 -0.02 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.38 0.09 -0.11 0.30 0.07 -0.08 0.10 0.02 -0.04 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.15 0.05 -0.21 -0.16 -0.05 0.14 -0.01 0.01 -0.13 19 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.07 -0.03 0.17 0.04 0.02 -0.09 -0.00 -0.01 0.06 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.17 -0.04 0.04 0.18 0.05 -0.11 0.16 -0.01 0.37 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.14 0.02 0.06 -0.08 -0.01 -0.04 -0.17 -0.02 -0.18 27 6 0.01 0.01 -0.03 -0.00 -0.01 0.10 0.00 0.02 -0.25 28 6 0.03 0.02 -0.15 -0.06 -0.02 0.11 -0.02 -0.03 0.26 29 6 0.04 0.01 -0.02 -0.16 -0.03 -0.04 0.17 0.02 0.15 30 6 -0.05 -0.02 0.14 0.15 0.03 -0.04 -0.13 0.00 -0.31 31 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 32 1 -0.24 0.01 -0.13 -0.16 0.00 -0.09 -0.07 -0.00 -0.04 33 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 0.05 -0.03 0.02 0.04 -0.02 0.02 0.01 -0.00 0.00 36 1 -0.05 0.08 0.08 -0.04 0.06 0.07 -0.01 0.01 0.02 37 1 0.07 0.02 -0.01 0.05 0.01 -0.01 0.01 0.00 -0.00 38 1 -0.02 -0.01 0.03 -0.01 -0.00 0.03 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.19 0.04 -0.01 -0.20 -0.05 0.08 0.02 -0.00 0.06 44 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.45 -0.09 0.01 0.36 0.07 -0.01 0.27 0.07 -0.15 46 1 -0.11 -0.04 0.14 0.25 0.07 -0.24 -0.27 -0.07 0.11 47 1 -0.24 -0.07 0.21 0.22 0.07 -0.28 0.31 0.08 -0.19 48 1 -0.20 -0.04 -0.04 0.41 0.08 0.01 -0.27 -0.07 0.12 118 119 120 A A A Frequencies -- 1652.4536 1669.5769 1679.4089 Red. masses -- 8.7090 6.0868 7.8380 Frc consts -- 14.0112 9.9966 13.0247 IR Inten -- 87.0103 212.3944 162.1441 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.10 -0.36 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 -0.00 0.00 -0.00 16 6 -0.14 -0.08 0.21 -0.00 -0.00 0.00 0.38 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.17 18 6 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.13 0.46 -0.00 -0.00 0.00 0.22 0.04 0.03 24 6 0.00 0.00 -0.00 -0.19 -0.05 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.24 0.07 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.06 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.04 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.03 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.30 -0.05 -0.11 0.00 -0.00 0.00 -0.18 0.03 -0.30 40 1 0.30 0.07 0.00 -0.00 0.00 -0.00 0.18 -0.04 0.32 41 1 -0.25 -0.01 -0.16 -0.00 -0.00 0.00 0.29 0.10 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.36 -0.06 -0.12 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.06 0.34 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.11 0.05 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.33 0.05 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2311.1476 3066.7342 3090.5356 Red. masses -- 12.6684 1.0366 1.0835 Frc consts -- 39.8684 5.7439 6.0975 IR Inten -- 299.7462 42.7790 12.0930 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.12 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 0.04 -0.06 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.11 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.72 0.17 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.58 -0.43 0.67 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.03 -0.01 34 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.06 35 1 0.00 0.00 -0.00 -0.29 -0.21 0.34 0.04 0.03 -0.04 36 1 -0.00 0.00 0.00 0.57 0.09 0.24 0.02 0.00 0.01 37 1 0.00 -0.00 0.00 -0.23 0.53 -0.16 -0.02 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3091.5374 3161.3681 3178.1619 Red. masses -- 1.0633 1.1027 1.1033 Frc consts -- 5.9878 6.4930 6.5658 IR Inten -- 43.0368 38.5966 2.0066 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 0.06 0.04 -0.06 13 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.04 0.04 -0.01 -0.01 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.07 -0.05 0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 1 0.82 0.26 0.08 -0.00 -0.00 -0.00 -0.45 -0.14 -0.05 34 1 -0.16 -0.21 0.41 0.00 -0.00 -0.00 -0.26 -0.37 0.74 35 1 0.01 0.00 -0.01 0.00 -0.02 0.02 0.05 0.03 -0.06 36 1 0.00 -0.00 0.00 -0.63 -0.11 -0.27 0.03 0.00 0.01 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.01 0.03 -0.01 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3181.3229 3198.5929 3206.0022 Red. masses -- 1.1024 1.0876 1.0893 Frc consts -- 6.5738 6.5559 6.5965 IR Inten -- 19.8019 12.7591 8.8555 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.05 0.06 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.01 -0.07 -0.00 -0.00 0.01 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.02 28 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.05 -0.03 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.03 -0.04 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.50 -0.35 0.60 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.30 -0.04 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.15 -0.31 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.06 -0.09 0.84 0.00 0.01 -0.06 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.32 -0.04 -0.23 47 1 -0.00 -0.00 -0.00 -0.41 -0.05 -0.30 0.05 0.01 0.04 48 1 0.00 0.00 -0.00 -0.01 -0.01 0.08 -0.07 -0.10 0.90 130 131 132 A A A Frequencies -- 3215.9856 3217.3583 3225.2266 Red. masses -- 1.0960 1.0874 1.0943 Frc consts -- 6.6788 6.6321 6.7070 IR Inten -- 19.9444 0.3172 4.9204 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.05 0.02 -0.05 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.01 0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.01 -0.05 28 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.04 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.26 0.57 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 -0.17 0.09 -0.52 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.04 -0.06 0.51 0.00 0.00 -0.00 0.00 0.01 -0.05 46 1 0.08 0.01 0.06 -0.00 -0.00 -0.00 0.73 0.09 0.53 47 1 0.68 0.09 0.50 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 48 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.03 -0.04 0.39 133 134 135 A A A Frequencies -- 3230.6315 3242.8163 3253.6371 Red. masses -- 1.0956 1.0939 1.0962 Frc consts -- 6.7370 6.7778 6.8370 IR Inten -- 11.6782 0.3212 5.5772 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 0.06 0.03 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.06 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.03 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.36 -0.17 0.37 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.31 0.69 0.00 0.00 -0.00 41 1 0.26 -0.14 0.78 0.00 -0.00 0.01 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.32 -0.40 0.71 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.34 0.32 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3258.3120 3273.1907 3656.2440 Red. masses -- 1.0992 1.0948 1.0669 Frc consts -- 6.8758 6.9107 8.4028 IR Inten -- 7.4215 2.1681 341.4071 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.06 0.01 5 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 0.02 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.06 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.25 0.96 -0.10 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.17 -0.22 0.38 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.62 0.03 0.78 -0.00 -0.00 -0.00 44 1 -0.10 0.64 -0.59 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6147.50544******************** X 0.99911 0.04166 0.00701 Y -0.04096 0.91476 0.40191 Z 0.01033 -0.40184 0.91565 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01409 0.00291 0.00285 Rotational constants (GHZ): 0.29357 0.06056 0.05942 Zero-point vibrational energy 939154.7 (Joules/Mol) 224.46335 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.33 31.55 33.88 46.04 51.99 (Kelvin) 72.86 80.30 94.48 103.10 129.87 168.19 197.22 206.13 224.91 269.46 289.41 304.21 319.31 342.69 344.78 401.21 410.45 416.11 435.42 454.43 484.97 526.71 564.15 580.10 584.08 612.66 643.60 671.04 688.27 743.96 760.61 777.97 791.21 818.43 827.22 832.82 877.05 878.39 901.66 917.14 951.99 961.17 987.70 995.50 1023.07 1032.79 1044.22 1082.14 1095.82 1106.66 1110.03 1127.13 1184.01 1198.27 1210.38 1212.54 1237.50 1263.51 1274.34 1322.85 1330.09 1376.99 1389.90 1391.33 1411.02 1415.43 1419.49 1450.31 1480.21 1488.26 1492.02 1534.39 1538.45 1597.94 1619.46 1626.39 1642.42 1665.93 1682.33 1685.88 1724.67 1729.02 1767.87 1774.28 1785.56 1791.03 1820.05 1880.65 1888.04 1895.22 1910.88 1934.11 1941.64 1953.50 1993.52 1996.65 2005.83 2007.44 2019.65 2062.87 2095.55 2100.35 2112.89 2118.30 2131.04 2146.68 2173.10 2209.58 2234.45 2248.36 2258.10 2320.72 2377.51 2402.15 2416.29 3325.23 4412.35 4446.59 4448.03 4548.50 4572.67 4577.21 4602.06 4612.72 4627.09 4629.06 4640.38 4648.16 4665.69 4681.26 4687.98 4709.39 5260.52 Zero-point correction= 0.357705 (Hartree/Particle) Thermal correction to Energy= 0.384266 Thermal correction to Enthalpy= 0.385210 Thermal correction to Gibbs Free Energy= 0.297049 Sum of electronic and zero-point Energies= -1794.932202 Sum of electronic and thermal Energies= -1794.905641 Sum of electronic and thermal Enthalpies= -1794.904697 Sum of electronic and thermal Free Energies= -1794.992858 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.130 101.940 185.551 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.963 Vibrational 239.353 95.979 104.473 Vibration 1 0.593 1.987 7.759 Vibration 2 0.593 1.985 6.451 Vibration 3 0.593 1.985 6.310 Vibration 4 0.594 1.983 5.702 Vibration 5 0.594 1.982 5.460 Vibration 6 0.595 1.977 4.792 Vibration 7 0.596 1.975 4.600 Vibration 8 0.597 1.971 4.279 Vibration 9 0.598 1.968 4.107 Vibration 10 0.602 1.956 3.654 Vibration 11 0.608 1.935 3.151 Vibration 12 0.614 1.916 2.844 Vibration 13 0.616 1.910 2.760 Vibration 14 0.620 1.896 2.594 Vibration 15 0.632 1.857 2.255 Vibration 16 0.638 1.838 2.123 Vibration 17 0.643 1.823 2.031 Vibration 18 0.648 1.808 1.943 Vibration 19 0.656 1.782 1.816 Vibration 20 0.657 1.780 1.806 Vibration 21 0.679 1.713 1.541 Vibration 22 0.683 1.701 1.502 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.402 Vibration 25 0.703 1.643 1.332 Vibration 26 0.718 1.601 1.226 Vibration 27 0.739 1.542 1.096 Vibration 28 0.760 1.487 0.992 Vibration 29 0.769 1.463 0.951 Vibration 30 0.771 1.457 0.941 Vibration 31 0.788 1.414 0.872 Vibration 32 0.806 1.367 0.804 Vibration 33 0.824 1.325 0.748 Vibration 34 0.835 1.298 0.714 Vibration 35 0.872 1.212 0.617 Vibration 36 0.884 1.187 0.590 Vibration 37 0.896 1.160 0.564 Vibration 38 0.905 1.140 0.544 Vibration 39 0.925 1.099 0.506 Vibration 40 0.931 1.085 0.495 Vibration 41 0.935 1.077 0.488 Vibration 42 0.969 1.012 0.433 Vibration 43 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.232940-136 -136.632755 -314.608546 Total V=0 0.794392D+28 27.900035 64.242204 Vib (Bot) 0.242851-152 -152.614661 -351.408243 Vib (Bot) 1 0.182528D+02 1.261330 2.904321 Vib (Bot) 2 0.944433D+01 0.975171 2.245415 Vib (Bot) 3 0.879642D+01 0.944306 2.174345 Vib (Bot) 4 0.647014D+01 0.810914 1.867199 Vib (Bot) 5 0.572742D+01 0.757959 1.745265 Vib (Bot) 6 0.408182D+01 0.610854 1.406543 Vib (Bot) 7 0.370180D+01 0.568414 1.308821 Vib (Bot) 8 0.314258D+01 0.497287 1.145046 Vib (Bot) 9 0.287737D+01 0.458996 1.056878 Vib (Bot) 10 0.227777D+01 0.357511 0.823198 Vib (Bot) 11 0.174940D+01 0.242888 0.559271 Vib (Bot) 12 0.148451D+01 0.171584 0.395087 Vib (Bot) 13 0.141798D+01 0.151669 0.349231 Vib (Bot) 14 0.129470D+01 0.112169 0.258278 Vib (Bot) 15 0.106968D+01 0.029252 0.067356 Vib (Bot) 16 0.990822D+00 -0.004005 -0.009221 Vib (Bot) 17 0.938837D+00 -0.027410 -0.063113 Vib (Bot) 18 0.890558D+00 -0.050338 -0.115907 Vib (Bot) 19 0.823916D+00 -0.084117 -0.193687 Vib (Bot) 20 0.818397D+00 -0.087036 -0.200408 Vib (Bot) 21 0.689893D+00 -0.161218 -0.371218 Vib (Bot) 22 0.672060D+00 -0.172592 -0.397408 Vib (Bot) 23 0.661513D+00 -0.179461 -0.413225 Vib (Bot) 24 0.627481D+00 -0.202399 -0.466042 Vib (Bot) 25 0.596637D+00 -0.224290 -0.516446 Vib (Bot) 26 0.551899D+00 -0.258140 -0.594390 Vib (Bot) 27 0.498648D+00 -0.302206 -0.695855 Vib (Bot) 28 0.457175D+00 -0.339918 -0.782690 Vib (Bot) 29 0.441032D+00 -0.355530 -0.818639 Vib (Bot) 30 0.437129D+00 -0.359391 -0.827528 Vib (Bot) 31 0.410510D+00 -0.386676 -0.890355 Vib (Bot) 32 0.384193D+00 -0.415450 -0.956609 Vib (Bot) 33 0.362752D+00 -0.440391 -1.014037 Vib (Bot) 34 0.350103D+00 -0.455805 -1.049529 Vib (Bot) 35 0.312998D+00 -0.504459 -1.161560 Vib (Bot) 36 0.302900D+00 -0.518700 -1.194351 Vib (Bot) 37 0.292808D+00 -0.533417 -1.228237 Vib (Bot) 38 0.285396D+00 -0.544552 -1.253878 Vib (Bot) 39 0.270869D+00 -0.567241 -1.306120 Vib (Bot) 40 0.266375D+00 -0.574507 -1.322852 Vib (Bot) 41 0.263563D+00 -0.579116 -1.333464 Vib (Bot) 42 0.242536D+00 -0.615224 -1.416605 Vib (Bot) 43 0.241932D+00 -0.616307 -1.419099 Vib (V=0) 0.828189D+12 11.918129 27.442507 Vib (V=0) 1 0.187597D+02 1.273226 2.931710 Vib (V=0) 2 0.995756D+01 0.998153 2.298332 Vib (V=0) 3 0.931062D+01 0.968978 2.231155 Vib (V=0) 4 0.698944D+01 0.844442 1.944400 Vib (V=0) 5 0.624920D+01 0.795825 1.832454 Vib (V=0) 6 0.461233D+01 0.663920 1.528733 Vib (V=0) 7 0.423542D+01 0.626896 1.443482 Vib (V=0) 8 0.368211D+01 0.566097 1.303487 Vib (V=0) 9 0.342049D+01 0.534089 1.229785 Vib (V=0) 10 0.283201D+01 0.452094 1.040985 Vib (V=0) 11 0.231945D+01 0.365385 0.841329 Vib (V=0) 12 0.206645D+01 0.315226 0.725834 Vib (V=0) 13 0.200355D+01 0.301800 0.694920 Vib (V=0) 14 0.188789D+01 0.275977 0.635461 Vib (V=0) 15 0.168077D+01 0.225507 0.519249 Vib (V=0) 16 0.160983D+01 0.206781 0.476130 Vib (V=0) 17 0.156368D+01 0.194148 0.447042 Vib (V=0) 18 0.152132D+01 0.182220 0.419578 Vib (V=0) 19 0.146376D+01 0.165470 0.381010 Vib (V=0) 20 0.145905D+01 0.164070 0.377784 Vib (V=0) 21 0.135203D+01 0.130986 0.301606 Vib (V=0) 22 0.133765D+01 0.126344 0.290917 Vib (V=0) 23 0.132922D+01 0.123596 0.284590 Vib (V=0) 24 0.130233D+01 0.114721 0.264155 Vib (V=0) 25 0.127844D+01 0.106682 0.245644 Vib (V=0) 26 0.124471D+01 0.095068 0.218902 Vib (V=0) 27 0.120615D+01 0.081402 0.187435 Vib (V=0) 28 0.117750D+01 0.070962 0.163395 Vib (V=0) 29 0.116672D+01 0.066965 0.154192 Vib (V=0) 30 0.116414D+01 0.066005 0.151982 Vib (V=0) 31 0.114693D+01 0.059537 0.137089 Vib (V=0) 32 0.113056D+01 0.053293 0.122712 Vib (V=0) 33 0.111773D+01 0.048336 0.111299 Vib (V=0) 34 0.111039D+01 0.045474 0.104708 Vib (V=0) 35 0.108989D+01 0.037382 0.086075 Vib (V=0) 36 0.108459D+01 0.035267 0.081205 Vib (V=0) 37 0.107943D+01 0.033194 0.076431 Vib (V=0) 38 0.107572D+01 0.031698 0.072988 Vib (V=0) 39 0.106866D+01 0.028838 0.066402 Vib (V=0) 40 0.106653D+01 0.027973 0.064410 Vib (V=0) 41 0.106521D+01 0.027436 0.063174 Vib (V=0) 42 0.105572D+01 0.023548 0.054222 Vib (V=0) 43 0.105546D+01 0.023440 0.053973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.267031D+08 7.426562 17.100291 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000291 -0.000004184 -0.000001926 2 9 -0.000000177 -0.000003022 -0.000001930 3 9 0.000000247 0.000001954 -0.000002423 4 8 0.000000130 0.000001799 0.000000715 5 7 -0.000000323 -0.000001645 0.000003180 6 7 0.000000053 -0.000000258 -0.000001155 7 7 -0.000000049 0.000000109 0.000004350 8 7 -0.000000278 -0.000001699 0.000005028 9 7 0.000000083 0.000003274 0.000002460 10 6 0.000000005 0.000000035 -0.000000269 11 6 -0.000000060 -0.000000510 -0.000002401 12 6 -0.000000238 -0.000001814 0.000001272 13 6 0.000000137 0.000000559 -0.000000931 14 6 0.000000294 0.000001489 -0.000003793 15 6 0.000000092 -0.000001286 -0.000001988 16 6 0.000000030 -0.000000967 -0.000001786 17 6 0.000000194 0.000002594 -0.000000590 18 6 -0.000000401 -0.000001571 -0.000000990 19 6 -0.000000054 -0.000000581 -0.000002253 20 6 0.000000369 0.000003113 -0.000001035 21 6 -0.000000324 -0.000002513 0.000003401 22 6 -0.000000257 -0.000003638 -0.000001148 23 6 0.000000276 0.000001547 -0.000001996 24 6 -0.000000080 -0.000000526 -0.000000083 25 6 -0.000000408 0.000000137 0.000005616 26 6 0.000000074 -0.000001687 0.000000336 27 6 0.000000145 0.000001746 -0.000000079 28 6 -0.000000078 -0.000000734 0.000000698 29 6 0.000000403 0.000002747 0.000000832 30 6 0.000000033 0.000001453 0.000001274 31 6 0.000000236 0.000002516 0.000001804 32 1 -0.000000036 -0.000001754 -0.000003165 33 1 -0.000000253 -0.000001973 0.000001974 34 1 -0.000000330 -0.000003386 0.000000517 35 1 0.000000367 0.000002736 -0.000002985 36 1 0.000000361 0.000002104 -0.000004191 37 1 0.000000310 0.000001052 -0.000005285 38 1 0.000000090 0.000001948 0.000002137 39 1 0.000000342 0.000003833 0.000000083 40 1 -0.000000051 -0.000001817 -0.000002867 41 1 0.000000470 0.000004715 -0.000000842 42 1 -0.000000459 -0.000004051 0.000002624 43 1 -0.000000396 -0.000004973 -0.000001031 44 1 -0.000000140 0.000001226 0.000006741 45 1 -0.000000349 -0.000003465 0.000000070 46 1 0.000000216 0.000002664 -0.000000183 47 1 -0.000000257 -0.000001728 0.000001212 48 1 0.000000331 0.000004432 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006741 RMS 0.000002026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000173 RMS 0.000000035 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00156 0.00183 0.00262 0.00288 0.00434 Eigenvalues --- 0.00585 0.00849 0.01042 0.01346 0.01378 Eigenvalues --- 0.01415 0.01552 0.01614 0.01699 0.01719 Eigenvalues --- 0.01826 0.01837 0.02167 0.02203 0.02273 Eigenvalues --- 0.02279 0.02306 0.02353 0.02408 0.02488 Eigenvalues --- 0.02615 0.02644 0.02744 0.02815 0.03377 Eigenvalues --- 0.03635 0.03655 0.03806 0.04109 0.04227 Eigenvalues --- 0.04372 0.04442 0.04680 0.04803 0.05176 Eigenvalues --- 0.05342 0.05642 0.06035 0.06758 0.07113 Eigenvalues --- 0.07710 0.07883 0.07960 0.08166 0.09268 Eigenvalues --- 0.09799 0.10478 0.10803 0.11169 0.11461 Eigenvalues --- 0.11606 0.11717 0.11726 0.11874 0.12243 Eigenvalues --- 0.12606 0.13238 0.14014 0.14531 0.15246 Eigenvalues --- 0.16014 0.17265 0.17289 0.17666 0.18017 Eigenvalues --- 0.18276 0.18558 0.19000 0.19135 0.19375 Eigenvalues --- 0.19581 0.19787 0.20824 0.21191 0.21396 Eigenvalues --- 0.22571 0.23151 0.23243 0.23481 0.24192 Eigenvalues --- 0.26551 0.27187 0.27564 0.28585 0.29561 Eigenvalues --- 0.30185 0.30246 0.30484 0.32640 0.33054 Eigenvalues --- 0.33963 0.34496 0.34744 0.34798 0.34906 Eigenvalues --- 0.34992 0.35369 0.35639 0.36222 0.36279 Eigenvalues --- 0.36469 0.36567 0.36842 0.36993 0.37061 Eigenvalues --- 0.37092 0.37297 0.37557 0.37593 0.38437 Eigenvalues --- 0.39290 0.39668 0.40997 0.41271 0.42591 Eigenvalues --- 0.42966 0.43926 0.44645 0.45433 0.46852 Eigenvalues --- 0.47250 0.47276 0.47726 0.48418 0.49234 Eigenvalues --- 0.49462 0.50881 0.52458 0.52636 0.53440 Eigenvalues --- 0.57060 0.60440 1.19983 Angle between quadratic step and forces= 70.42 degrees. Linear search not attempted -- first point. 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 3.31779 0.00000 0.00000 0.00000 0.00000 3.31779 R2 3.23212 -0.00000 0.00000 0.00000 0.00000 3.23212 R3 2.56441 0.00000 0.00000 0.00000 0.00000 2.56441 R4 2.54015 0.00000 0.00000 0.00000 0.00000 2.54015 R5 2.66875 0.00000 0.00000 -0.00000 -0.00000 2.66875 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73794 -0.00000 0.00000 -0.00000 -0.00000 2.73794 R9 2.54290 -0.00000 0.00000 -0.00000 -0.00000 2.54290 R10 2.45927 -0.00000 0.00000 -0.00000 -0.00000 2.45927 R11 2.60400 -0.00000 0.00000 -0.00000 -0.00000 2.60400 R12 2.50941 0.00000 0.00000 0.00000 0.00000 2.50941 R13 2.50460 -0.00000 0.00000 -0.00000 -0.00000 2.50460 R14 2.56180 -0.00000 0.00000 -0.00000 -0.00000 2.56180 R15 2.21002 -0.00000 0.00000 -0.00000 -0.00000 2.21002 R16 2.94470 -0.00000 0.00000 -0.00000 -0.00000 2.94470 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R21 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06687 R23 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R24 2.63647 0.00000 0.00000 -0.00000 -0.00000 2.63647 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65431 0.00000 0.00000 0.00000 0.00000 2.65431 R41 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61648 0.00000 0.00000 0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65490 -0.00000 0.00000 -0.00000 -0.00000 2.65490 R48 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R49 2.65256 -0.00000 0.00000 -0.00000 -0.00000 2.65256 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68975 -0.00000 0.00000 -0.00000 -0.00000 2.68975 A1 1.55798 -0.00000 0.00000 -0.00000 -0.00000 1.55798 A2 1.86441 0.00000 0.00000 0.00000 0.00000 1.86441 A3 2.09120 -0.00000 0.00000 -0.00000 -0.00000 2.09120 A4 1.91215 -0.00000 0.00000 -0.00000 -0.00000 1.91215 A5 2.26728 0.00000 0.00000 0.00000 0.00000 2.26728 A6 1.95068 -0.00000 0.00000 0.00000 0.00000 1.95068 A7 1.78025 -0.00000 0.00000 -0.00000 -0.00000 1.78025 A8 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86458 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A14 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A15 1.93833 0.00000 0.00000 0.00000 0.00000 1.93833 A16 1.95790 -0.00000 0.00000 -0.00000 -0.00000 1.95790 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92989 -0.00000 0.00000 -0.00000 -0.00000 1.92989 A19 1.90625 0.00000 0.00000 0.00000 0.00000 1.90625 A20 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A22 1.89982 -0.00000 0.00000 -0.00000 -0.00000 1.89982 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89806 -0.00000 0.00000 0.00000 0.00000 1.89806 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89961 0.00000 0.00000 -0.00000 -0.00000 1.89961 A27 2.14029 0.00000 0.00000 0.00000 0.00000 2.14029 A28 2.11315 -0.00000 0.00000 0.00000 0.00000 2.11315 A29 2.02970 -0.00000 0.00000 -0.00000 -0.00000 2.02970 A30 1.92661 0.00000 0.00000 0.00000 0.00000 1.92661 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A33 1.89481 0.00000 0.00000 0.00000 0.00000 1.89481 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A36 1.98692 0.00000 0.00000 -0.00000 -0.00000 1.98692 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 -0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 A41 2.16036 -0.00000 0.00000 0.00000 0.00000 2.16036 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05735 -0.00000 0.00000 -0.00000 -0.00000 2.05735 A44 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A45 2.00120 0.00000 0.00000 0.00000 0.00000 2.00120 A46 2.08206 0.00000 0.00000 0.00000 0.00000 2.08206 A47 2.19992 -0.00000 0.00000 -0.00000 -0.00000 2.19992 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06623 A52 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A53 2.09487 -0.00000 0.00000 -0.00000 -0.00000 2.09487 A54 1.93124 0.00000 0.00000 0.00000 0.00000 1.93124 A55 2.13638 -0.00000 0.00000 -0.00000 -0.00000 2.13638 A56 2.21552 -0.00000 0.00000 0.00000 0.00000 2.21552 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 A59 2.25107 0.00000 0.00000 0.00000 0.00000 2.25107 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A62 2.13113 -0.00000 0.00000 -0.00000 -0.00000 2.13113 A63 2.12122 0.00000 0.00000 0.00000 0.00000 2.12122 A64 2.09216 0.00000 0.00000 -0.00000 -0.00000 2.09216 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01544 -0.00000 0.00000 -0.00000 -0.00000 2.01544 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15225 0.00000 0.00000 0.00000 0.00000 2.15225 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07348 A74 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A75 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A76 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A77 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A78 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A81 2.08840 0.00000 0.00000 0.00000 0.00000 2.08840 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09770 -0.00000 0.00000 -0.00000 -0.00000 2.09770 A84 3.14218 -0.00000 0.00000 -0.00000 -0.00000 3.14218 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12958 0.00000 0.00000 -0.00000 -0.00000 -3.12958 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13634 -0.00000 0.00000 -0.00000 -0.00000 -3.13634 D5 -2.87978 -0.00000 0.00000 -0.00000 -0.00000 -2.87978 D6 -0.80471 -0.00000 0.00000 -0.00000 -0.00000 -0.80471 D7 1.31819 0.00000 0.00000 -0.00000 -0.00000 1.31819 D8 3.00426 0.00000 0.00000 -0.00000 -0.00000 3.00426 D9 0.01588 -0.00000 0.00000 -0.00000 -0.00000 0.01588 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 1.04828 0.00000 0.00000 -0.00000 -0.00000 1.04828 D12 3.10294 -0.00000 0.00000 -0.00000 -0.00000 3.10294 D13 1.91572 -0.00000 0.00000 -0.00000 -0.00000 1.91572 D14 -2.28189 0.00000 0.00000 0.00000 0.00000 -2.28189 D15 -0.22723 -0.00000 0.00000 0.00000 0.00000 -0.22723 D16 -0.02264 0.00000 0.00000 0.00000 0.00000 -0.02264 D17 3.12909 -0.00000 0.00000 -0.00000 -0.00000 3.12909 D18 -2.99076 0.00000 0.00000 0.00000 0.00000 -2.99076 D19 0.16097 -0.00000 0.00000 -0.00000 -0.00000 0.16097 D20 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D21 3.13032 -0.00000 0.00000 0.00000 0.00000 3.13032 D22 0.00193 -0.00000 0.00000 -0.00000 -0.00000 0.00193 D23 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D24 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D25 3.12839 0.00000 0.00000 0.00000 0.00000 3.12839 D26 0.01824 -0.00000 0.00000 -0.00000 -0.00000 0.01824 D27 -3.13406 0.00000 0.00000 0.00000 0.00000 -3.13406 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D30 -0.95090 0.00000 0.00000 -0.00000 -0.00000 -0.95090 D31 1.21867 -0.00000 0.00000 -0.00000 -0.00000 1.21866 D32 -3.01913 0.00000 0.00000 -0.00000 -0.00000 -3.01913 D33 -3.01031 0.00000 0.00000 -0.00000 -0.00000 -3.01031 D34 -0.84074 -0.00000 0.00000 -0.00000 -0.00000 -0.84075 D35 1.20465 -0.00000 0.00000 -0.00000 -0.00000 1.20465 D36 1.14563 -0.00000 0.00000 -0.00000 -0.00000 1.14563 D37 -2.96799 -0.00000 0.00000 -0.00000 -0.00000 -2.96799 D38 -0.92259 -0.00000 0.00000 -0.00000 -0.00000 -0.92260 D39 1.28117 0.00000 0.00000 0.00000 0.00000 1.28117 D40 -0.80546 -0.00000 0.00000 0.00000 0.00000 -0.80546 D41 -2.90709 0.00000 0.00000 0.00000 0.00000 -2.90709 D42 -2.96371 -0.00000 0.00000 0.00000 0.00000 -2.96371 D43 1.23284 -0.00000 0.00000 0.00000 0.00000 1.23284 D44 -0.86879 -0.00000 0.00000 0.00000 0.00000 -0.86879 D45 -0.84436 0.00000 0.00000 0.00000 0.00000 -0.84436 D46 -2.93099 -0.00000 0.00000 0.00000 0.00000 -2.93099 D47 1.25057 0.00000 0.00000 0.00000 0.00000 1.25057 D48 -3.05519 -0.00000 0.00000 0.00000 0.00000 -3.05519 D49 0.07529 -0.00000 0.00000 0.00000 0.00000 0.07530 D50 1.17360 0.00000 0.00000 0.00000 0.00000 1.17360 D51 -1.97911 0.00000 0.00000 0.00000 0.00000 -1.97911 D52 -0.95004 0.00000 0.00000 0.00000 0.00000 -0.95004 D53 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 D54 1.11703 -0.00000 0.00000 -0.00000 -0.00000 1.11702 D55 -0.98170 -0.00000 0.00000 -0.00000 -0.00000 -0.98170 D56 -3.07461 -0.00000 0.00000 -0.00000 -0.00000 -3.07461 D57 -1.06834 0.00000 0.00000 -0.00000 -0.00000 -1.06834 D58 3.11612 0.00000 0.00000 -0.00000 -0.00000 3.11612 D59 1.02321 0.00000 0.00000 -0.00000 -0.00000 1.02321 D60 -3.13240 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D61 1.05206 0.00000 0.00000 -0.00000 -0.00000 1.05206 D62 -1.04085 0.00000 0.00000 -0.00000 -0.00000 -1.04085 D63 1.78022 0.00000 0.00000 -0.00000 -0.00000 1.78022 D64 -1.35689 -0.00000 0.00000 -0.00000 -0.00000 -1.35689 D65 -2.32873 0.00000 0.00000 -0.00000 -0.00000 -2.32873 D66 0.81735 -0.00000 0.00000 -0.00000 -0.00000 0.81735 D67 -0.24783 0.00000 0.00000 -0.00000 -0.00000 -0.24783 D68 2.89825 -0.00000 0.00000 -0.00000 -0.00000 2.89825 D69 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D70 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12795 D71 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D72 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D73 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D74 0.01697 -0.00000 0.00000 -0.00000 -0.00000 0.01697 D75 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D76 -3.13506 -0.00000 0.00000 0.00000 0.00000 -3.13506 D77 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13214 D78 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D79 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D80 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D81 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D82 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D83 3.13657 0.00000 0.00000 -0.00000 -0.00000 3.13657 D84 -0.00485 0.00000 0.00000 -0.00000 -0.00000 -0.00485 D85 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13272 0.00000 0.00000 0.00000 0.00000 3.13272 D87 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D88 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D90 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D91 -0.01189 0.00000 0.00000 -0.00000 -0.00000 -0.01189 D92 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D93 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D94 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D95 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D99 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D100 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D102 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D103 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D104 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D105 -3.13931 0.00000 0.00000 0.00000 0.00000 -3.13931 D106 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D110 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D112 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D113 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D116 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 0.00098 0.00000 0.00000 0.00000 0.00000 0.00098 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.684794D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7104 -DE/DX = 0.0 ! ! R3 R(2,16) 1.357 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3442 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4122 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4489 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3456 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3014 -DE/DX = 0.0 ! ! R11 R(6,18) 1.378 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3279 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3254 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3556 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1695 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5249 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5015 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0959 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0937 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4046 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0855 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4049 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4037 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4234 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2655 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8229 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8169 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5582 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9058 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7658 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.0008 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2989 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8325 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7828 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7502 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1579 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7429 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5035 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0579 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1793 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9774 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5744 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2202 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6323 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7227 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8516 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4725 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7506 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8399 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6298 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0743 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.293 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3864 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7234 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4134 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5646 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.3961 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2843 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8419 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9778 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1798 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1875 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7797 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2435 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8775 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.878 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6603 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2932 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0461 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1925 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0543 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7531 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.386 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5868 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0273 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6516 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.4055 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.94 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4643 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5551 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9765 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4927 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4023 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.105 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5371 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8721 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5908 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.476 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2072 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3149 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9867 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1843 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.829 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9676 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8017 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2307 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8968 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3159 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7873 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9014 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3582 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7404 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6567 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1538 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1895 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0336 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0328 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4589 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3116 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3717 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.6993 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.9995 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.1064 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.5269 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1315 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9096 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4323 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0619 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7855 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.763 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7428 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0192 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2974 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2834 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3581 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2227 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4052 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.354 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1103 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8789 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2638 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2436 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0451 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5684 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.476 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9718 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.4825 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.8244 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.9833 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.4781 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1712 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0211 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.64 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -170.0532 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8609 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4054 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1496 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5642 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.8082 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.6368 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7778 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3783 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9333 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6521 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0492 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3141 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.2422 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.3945 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.4331 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9302 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0008 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2471 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.162 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2113 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5408 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6259 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4735 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2786 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6364 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 101.9988 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7443 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4262 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8306 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1995 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0574 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0173 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2185 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.409 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1733 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3701 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9722 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0318 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6259 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4587 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4171 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2099 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6658 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0613 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.929 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7124 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2779 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2365 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.4917 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5138 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2587 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.579 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.4441 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.6811 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.2957 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9792 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1057 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.146 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7691 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8911 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0232 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1184 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9673 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8849 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1486 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0922 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8743 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8692 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.128 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1083 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8945 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0118 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9872 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9551 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0459 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0437 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9486 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9591 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0486 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0546 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9428 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9464 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0562 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0387 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9689 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0337 -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 0.323212D+01 0.821523D+01 0.274031D+02 x -0.216729D+01 -0.550869D+01 -0.183750D+02 y -0.116052D+01 -0.294976D+01 -0.983934D+01 z 0.209825D+01 0.533322D+01 0.177897D+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 0.384357D+03 0.569558D+02 0.633719D+02 aniso 0.308651D+03 0.457374D+02 0.508898D+02 xx 0.538171D+03 0.797487D+02 0.887324D+02 yx 0.438228D+02 0.649387D+01 0.722540D+01 yy 0.223006D+03 0.330460D+02 0.367687D+02 zx -0.502919D+02 -0.745249D+01 -0.829201D+01 zy -0.493019D+02 -0.730579D+01 -0.812879D+01 zz 0.391894D+03 0.580727D+02 0.646146D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.73139860 -0.98882738 3.20016337 9 -2.42815031 0.32528834 7.33248723 9 -11.20414206 -0.84471830 7.61103402 8 -2.73423814 0.10581888 -0.71241274 7 -2.55437912 4.68930029 2.56843024 7 2.73114317 -2.09113054 -1.09354337 7 -3.83389352 5.27557963 0.41552599 7 -5.28171516 7.60121481 3.71484035 7 9.72660848 -2.58078417 -13.67145177 6 -2.18856453 0.09456482 1.89993389 6 -0.42614560 -2.21239673 2.39297944 6 -0.81080364 2.57837151 2.58382693 6 -4.61200883 -0.17905468 3.45111757 6 -1.60935323 -4.64836567 1.40831611 6 2.15950722 -1.84103305 1.28525701 6 -4.63611742 -0.05360789 6.08448915 6 -6.94667201 -0.54789064 2.27685637 6 5.24996356 -1.60236840 -1.53790720 6 -6.80662421 -0.26581781 7.53168498 6 -9.18200785 -0.77819898 3.64113145 6 -3.46539921 6.06682365 4.50203447 6 6.62230214 -0.96692996 0.57897398 6 -9.06699281 -0.63138450 6.25477646 6 6.23233570 -1.79823265 -4.11650214 6 -5.43436417 7.03219788 1.22170700 6 8.78014938 -1.30377633 -4.67282924 6 4.61206354 -2.49554021 -6.09854465 6 9.68664519 -1.49977306 -7.11700062 6 5.49674908 -2.69881573 -8.55251732 6 8.04766123 -2.20228711 -9.08390450 6 8.96985277 -2.40934080 -11.60212519 1 -0.21533934 -2.33950234 4.44917311 1 0.66929428 2.92446458 1.18329412 1 0.04905359 2.49960645 4.45529362 1 -1.81975877 -4.56735596 -0.64098562 1 -3.47187479 -4.94817947 2.24924207 1 -0.41886801 -6.26774589 1.87733313 1 -3.43697235 1.76156539 -1.10267557 1 -6.98257272 -0.66460626 0.23059724 1 -6.73017685 -0.14586216 9.57284059 1 -10.98261887 -1.06614528 2.70917207 1 -2.74178992 5.89523679 6.40542838 1 8.60821016 -0.51690582 0.73516415 1 -6.74553325 7.93663354 -0.05733307 1 10.07482896 -0.75721345 -3.17854366 1 2.64288346 -2.87561579 -5.67681194 1 11.65837628 -1.11353195 -7.52340248 1 4.22859284 -3.24058746 -10.06963067 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.323212D+01 0.821523D+01 0.274031D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.323212D+01 0.821523D+01 0.274031D+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 0.384357D+03 0.569558D+02 0.633719D+02 aniso 0.308651D+03 0.457374D+02 0.508898D+02 xx 0.416971D+03 0.617887D+02 0.687492D+02 yx 0.141130D+01 0.209133D+00 0.232692D+00 yy 0.212337D+03 0.314651D+02 0.350097D+02 zx -0.719433D+02 -0.106609D+02 -0.118618D+02 zy 0.391563D+02 0.580236D+01 0.645600D+01 zz 0.523763D+03 0.776136D+02 0.863568D+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,0.7619827137,-1.45593481 9,2.5903634499\F,-3.5615759509,-1.0469535476,1.7191731542\F,-6.9479317 01,-0.9926294458,-1.5214982754\O,-0.8078006211,0.3982160632,-1.1948433 808\N,-2.2568364346,1.9968042626,0.8669521924\N,1.6008061472,-1.023287 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CICERO Job cpu time: 0 days 5 hours 4 minutes 3.2 seconds. Elapsed time: 0 days 1 hours 16 minutes 5.2 seconds. File lengths (MBytes): RWF= 1793 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 13:21:32 2023.